(5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1H-benzimidazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid

C42H51N9O7 — CID 23648176

IUPAC(5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1H-benzimidazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
SMILESCc1cccc2[nH]c(Nc3ccc(C(=O)N[C@@H](CCCCNC(=O)/C=C/c4cccnc4)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC4(C(N)=O)CCCCC4)cc3)nc12
InChIInChI=1S/C42H51N9O7/c1-27-10-7-13-31-36(27)50-41(49-31)46-30-19-17-29(18-20-30)37(55)47-32(12-3-6-25-45-34(52)21-16-28-11-9-24-44-26-28)38(56)48-33(14-8-15-35(53)54)39(57)51-42(40(43)58)22-4-2-5-23-42/h7,9-11,13,16-21,24,26,32-33H,2-6,8,12,14-15,22-23,25H2,1H3,(H2,43,58)(H,45,52)(H,47,55)(H,48,56)(H,51,57)(H,53,54)(H2,46,49,50)/b21-16+/t32-,33-/m0/s1
InChIKeyWSHPDQBRNHRLBI-ZJLICDPISA-N
MW793.93 g/mol
LogP4.15
Rot. Bonds20

About (5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1H-benzimidazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid

(5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1H-benzimidazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid (PubChem CID 23648176) has the molecular formula C42H51N9O7 and a molecular weight of 793.93 g/mol. Its IUPAC name is (5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1H-benzimidazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name(5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1H-benzimidazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
PubChem CID23648176
Molecular FormulaC42H51N9O7
Molecular Weight793.93 g/mol
Exact Mass793.39
IUPAC Name(5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1H-benzimidazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
SMILESCc1cccc2[nH]c(Nc3ccc(C(=O)N[C@@H](CCCCNC(=O)/C=C/c4cccnc4)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC4(C(N)=O)CCCCC4)cc3)nc12
InChIInChI=1S/C42H51N9O7/c1-27-10-7-13-31-36(27)50-41(49-31)46-30-19-17-29(18-20-30)37(55)47-32(12-3-6-25-45-34(52)21-16-28-11-9-24-44-26-28)38(56)48-33(14-8-15-35(53)54)39(57)51-42(40(43)58)22-4-2-5-23-42/h7,9-11,13,16-21,24,26,32-33H,2-6,8,12,14-15,22-23,25H2,1H3,(H2,43,58)(H,45,52)(H,47,55)(H,48,56)(H,51,57)(H,53,54)(H2,46,49,50)/b21-16+/t32-,33-/m0/s1
InChIKeyWSHPDQBRNHRLBI-ZJLICDPISA-N
XLogP4.15
TPSA250.39 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.93
LogP ≤ 54.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1H-benzimidazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1H-benzimidazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?
The IUPAC name of (5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1H-benzimidazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid (CID 23648176) is (5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1H-benzimidazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for (5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1H-benzimidazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?
The canonical SMILES for (5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1H-benzimidazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid is Cc1cccc2[nH]c(Nc3ccc(C(=O)N[C@@H](CCCCNC(=O)/C=C/c4cccnc4)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC4(C(N)=O)CCCCC4)cc3)nc12.
What is the InChIKey of (5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1H-benzimidazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?
The InChIKey is WSHPDQBRNHRLBI-ZJLICDPISA-N. The full InChI is InChI=1S/C42H51N9O7/c1-27-10-7-13-31-36(27)50-41(49-31)46-30-19-17-29(18-20-30)37(55)47-32(12-3-6-25-45-34(52)21-16-28-11-9-24-44-26-28)38(56)48-33(14-8-15-35(53)54)39(57)51-42(40(43)58)22-4-2-5-23-42/h7,9-11,13,16-21,24,26,32-33H,2-6,8,12,14-15,22-23,25H2,1H3,(H2,43,58)(H,45,52)(H,47,55)(H,48,56)(H,51,57)(H,53,54)(H2,46,49,50)/b21-16+/t32-,33-/m0/s1.
What are the key properties of (5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1H-benzimidazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?
(5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1H-benzimidazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid has a molecular weight of 793.93 g/mol, XLogP of 4.15, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1H-benzimidazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 23648176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).