Cetrorelix

CAT: 1299-RM-C052000-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-C052000-01Size:10 mg

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CAS Number

120287-85-6

Synonyms

N-Acetyl-3- (2-naphthalenyl) -D-alanyl-4-chloro-D-phenylalanyl-3- (3-pyridinyl) -D-alanyl-L-seryl-L-tyrosyl-N5- (aminocarbonyl) -D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide; (S) -1- (((R) -2- ((S) -2- ((S) -2- ((R) -2- ((R) -2- ((R) -2-acetamido-3- (naphthalen-2-yl) propanamido) -3- (4-chlorophenyl) propanamido) -3- (pyridin-3-yl) propanamido) -3-hydroxypropanamido) -3- (4-hydroxyphenyl) propanamido) -5-ureidopentanoyl) -L-leucyl-L-arginyl) -N- ((R) -1-amino-1-oxopropan-2-yl) pyrrolidine-2-carboxamide

Molecular Formula

C70H92ClN17O14

Molecular Weight

1431.06

Target Alternative Name

Cetrorelix

Product Name Synonym

Chemical Information

Cetrorelix

Cetrorelix is a synthetic ten-membered oligopeptide comprising N-acetyl-3-(naphthalen-2-yl)-D-alanyl, 4-chloro-D-phenylalanyl, 3-(pyridin-3-yl)-D-alanyl, L-seryl, L-tyrosyl, N5-carbamoyl-D-ornithyl, L-leucyl, L-arginyl, L-prolyl, and D-alaninamide residues coupled in sequence. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast. It has a role as an antineoplastic agent and a GnRH antagonist.

CAS Number	120287-85-6
PubChem CID	25074887
IUPAC Name	(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Molecular Formula	C70H92ClN17O14
Molecular Weight	1431.0
XLogP	1.9
Topological Polar Surface Area	498
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	38
Heavy Atom Count	102
Formal Charge	0
Complexity	2840

SMILES

C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C

InChI

InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1

InChIKey

SBNPWPIBESPSIF-MHWMIDJBSA-N

Chemical Structure

2D Structure

CAS: 120287-85-6

CID: 25074887

Formula: C70H92ClN17O14

MW: 1431.0

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	1431.0
XLogP3	1.9
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	38
Exact Mass	1429.6698184
Monoisotopic Mass	1429.6698184
Topological Polar Surface Area	498 Å²
Heavy Atom Count	102
Formal Charge	0
Complexity	2840
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
PT_40220-01	Cetrorelix (Cetrorelix)
OPPA01042-250UG	Cetrorelix - Cetrorelix Protein
7-02151	Cetrorelix
T5520L-01	Cetrorelix diacetate
3536/1	Cetrorelix Acetate

Cetrorelix

Chemical Information

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