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Bremelanotide

CAT: 1596-AR-B07596-04Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-B07596-04Size:100 Units
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CAS Number
189691-06-3
Synonyms
(3R,6S,9R,12S,15S,23S) -12- ((1H-Imidazol-5-yl) methyl) -3- ((1H-indol-3-yl) methyl) -15- ((S) -2-acetamidohexanamido) -9-benzyl-6- (3-guanidinopropyl) -2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxylic acid
Molecular Formula
C50H68N14O10
Molecular Weight
1025.18
API Name
Bremelanotide

Chemical Information

Bremelanotide

Bremelanotide is an oligopeptide.

CAS Number189691-06-3
PubChem CID9941379
IUPAC Name(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid
Molecular FormulaC50H68N14O10
Molecular Weight1025.2
XLogP0.7
Topological Polar Surface Area379
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count12
Rotatable Bond Count17
Heavy Atom Count74
Formal Charge0
Complexity1950
SMILES
CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)O)NC(=O)C
InChI
InChI=1S/C50H68N14O10/c1-3-4-16-35(58-29(2)65)43(67)64-41-25-42(66)54-20-11-10-18-37(49(73)74)60-46(70)39(23-31-26-56-34-17-9-8-15-33(31)34)62-44(68)36(19-12-21-55-50(51)52)59-45(69)38(22-30-13-6-5-7-14-30)61-47(71)40(63-48(41)72)24-32-27-53-28-57-32/h5-9,13-15,17,26-28,35-41,56H,3-4,10-12,16,18-25H2,1-2H3,(H,53,57)(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,64,67)(H,73,74)(H4,51,52,55)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
InChIKey
FFHBJDQSGDNCIV-MFVUMRCOSA-N
Chemical Structure
2D Structure
2D structure of Bremelanotide
CAS: 189691-06-3
CID: 9941379
Formula: C50H68N14O10
MW: 1025.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1025.2
XLogP30.7
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count12
Rotatable Bond Count17
Exact Mass1024.52428442
Monoisotopic Mass1024.52428442
Topological Polar Surface Area379 Ų
Heavy Atom Count74
Formal Charge0
Complexity1950
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T20467-01Bremelanotide
T7608-01Bremelanotide Acetate
HY-18678A-01Bremelanotide (Acetate)

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