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Abarelix Acetate 100mg

CAT: 0628-A12613-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A12613-100Size:100 mg
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CAS Number
183552-38-7

Chemical Information

Abarelix

Abarelix is a polypeptide compound composed of ten natural and non-natural amino acid resiudes in a linear sequence. It has a role as an antineoplastic agent and a hormone antagonist.

CAS Number183552-38-7
PubChem CID16131215
IUPAC Name(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]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
Molecular FormulaC72H95ClN14O14
Molecular Weight1416.1
XLogP3.7
Topological Polar Surface Area425
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count16
Rotatable Bond Count38
Heavy Atom Count101
Formal Charge0
Complexity2770
SMILES
C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N(C)C(=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/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)/t43-,53+,54+,55-,56-,57-,58-,59+,60+,61+/m1/s1
InChIKey
AIWRTTMUVOZGPW-HSPKUQOVSA-N
Chemical Structure
2D Structure
2D structure of Abarelix
CAS: 183552-38-7
CID: 16131215
Formula: C72H95ClN14O14
MW: 1416.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1416.1
XLogP33.7
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count16
Rotatable Bond Count38
Exact Mass1414.6840715
Monoisotopic Mass1414.6840715
Topological Polar Surface Area425 Ų
Heavy Atom Count101
Formal Charge0
Complexity2770
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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T68701-01Abarelix acetate
KGB80417-01Abarelix (acetate)
BA300028Abarelix acetate - Bio-X TM
T10217-01Abarelix Acetate (183552-38-7 free base)
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