Bivamelagon hydrochloride

CAT: 0127-BUP24119-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP24119-01Size:1 mg

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CAS Number

2641595-55-1

Synonyms

MC-4R Agonist 2 hydrochloride

Purity

≥98%

Smiles

C (=O) (N1[C@H] (C (=O) N2CCOCC2) C[C@H] (N (C (C (C) C) =O) [C@@H]3CC[C@H] (C) CC3) C1) [C@H]4[C@@H] (CN (C (C) (C) C) C4) C5=CC=C (Cl) C=C5.Cl

Chemical Information

Bivamelagon (hydrochloride)

CAS Number	2641595-55-1
PubChem CID	168679814
IUPAC Name	N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide;hydrochloride
Molecular Formula	C35H54Cl2N4O4
Molecular Weight	665.7
Topological Polar Surface Area	73.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	45
Formal Charge	0
Complexity	1010

SMILES

CC1CCC(CC1)N([C@H]2C[C@H](N(C2)C(=O)[C@@H]3CN(C[C@H]3C4=CC=C(C=C4)Cl)C(C)(C)C)C(=O)N5CCOCC5)C(=O)C(C)C.Cl

InChI

InChI=1S/C35H53ClN4O4.ClH/c1-23(2)32(41)40(27-13-7-24(3)8-14-27)28-19-31(34(43)37-15-17-44-18-16-37)39(20-28)33(42)30-22-38(35(4,5)6)21-29(30)25-9-11-26(36)12-10-25;/h9-12,23-24,27-31H,7-8,13-22H2,1-6H3;1H/t24?,27?,28-,29-,30+,31-;/m0./s1

InChIKey

DPMKLJUIFGHPGV-HNKKTDSXSA-N

Chemical Structure

2D Structure

CAS: 2641595-55-1

CID: 168679814

Formula: C35H54Cl2N4O4

MW: 665.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	665.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	664.3522116
Monoisotopic Mass	664.3522116
Topological Polar Surface Area	73.4 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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Bivamelagon hydrochloride

Chemical Information

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