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CAT: 0127-BITH3036-03Size: 32 mgDry Ice: NoHazardous: No
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CAT#:0127-BITH3036-03Size:32 mg
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CAS Number
76932-56-4
Synonyms
Nafarelin acetate
MDL Number
MFCD00871253
Smiles
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc6c[nH]cn6)NC(=O)[C@@H]7CCC(=O)N7)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N8CCC[C@H]8C(=O)NCC(=O)N

Chemical Information

Nafarelin

Nafarelin Acetate can cause developmental toxicity according to state or federal government labeling requirements.

CAS Number76932-56-4
PubChem CID25077405
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
Molecular FormulaC66H83N17O13
Molecular Weight1322.5
XLogP0.8
Topological Polar Surface Area475
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count15
Rotatable Bond Count33
Heavy Atom Count96
Formal Charge0
Complexity2730
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)[C@@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8
InChI
InChI=1S/C66H83N17O13/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)/t46-,47-,48-,49-,50+,51-,52-,53-,54-/m0/s1
InChIKey
RWHUEXWOYVBUCI-ITQXDASVSA-N
Chemical Structure
2D Structure
2D structure of Nafarelin
CAS: 76932-56-4
CID: 25077405
Formula: C66H83N17O13
MW: 1322.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1322.5
XLogP30.8
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count15
Rotatable Bond Count33
Exact Mass1321.63562577
Monoisotopic Mass1321.63562577
Topological Polar Surface Area475 Ų
Heavy Atom Count96
Formal Charge0
Complexity2730
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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