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

C42H50N8O8 — CID 25186008

IUPAC(5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
SMILESCc1cccc2oc(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/C42H50N8O8/c1-27-10-7-14-33-36(27)49-41(58-33)46-30-19-17-29(18-20-30)37(54)47-31(12-3-6-25-45-34(51)21-16-28-11-9-24-44-26-28)38(55)48-32(13-8-15-35(52)53)39(56)50-42(40(43)57)22-4-2-5-23-42/h7,9-11,14,16-21,24,26,31-32H,2-6,8,12-13,15,22-23,25H2,1H3,(H2,43,57)(H,45,51)(H,46,49)(H,47,54)(H,48,55)(H,50,56)(H,52,53)/b21-16+/t31-,32-/m0/s1
InChIKeyFYASYDXNZCOYMY-NCCGNHMWSA-N
MW794.91 g/mol
LogP4.42
Rot. Bonds20

About (5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1,3-benzoxazol-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-1,3-benzoxazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid (PubChem CID 25186008) has the molecular formula C42H50N8O8 and a molecular weight of 794.91 g/mol. Its IUPAC name is (5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1,3-benzoxazol-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-1,3-benzoxazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
PubChem CID25186008
Molecular FormulaC42H50N8O8
Molecular Weight794.91 g/mol
Exact Mass794.38
IUPAC Name(5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
SMILESCc1cccc2oc(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/C42H50N8O8/c1-27-10-7-14-33-36(27)49-41(58-33)46-30-19-17-29(18-20-30)37(54)47-31(12-3-6-25-45-34(51)21-16-28-11-9-24-44-26-28)38(55)48-32(13-8-15-35(52)53)39(56)50-42(40(43)57)22-4-2-5-23-42/h7,9-11,14,16-21,24,26,31-32H,2-6,8,12-13,15,22-23,25H2,1H3,(H2,43,57)(H,45,51)(H,46,49)(H,47,54)(H,48,55)(H,50,56)(H,52,53)/b21-16+/t31-,32-/m0/s1
InChIKeyFYASYDXNZCOYMY-NCCGNHMWSA-N
XLogP4.42
TPSA247.74 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.91
LogP ≤ 54.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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-1,3-benzoxazol-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-1,3-benzoxazol-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-1,3-benzoxazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid (CID 25186008) is (5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1,3-benzoxazol-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-1,3-benzoxazol-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-1,3-benzoxazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid is Cc1cccc2oc(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-1,3-benzoxazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?
The InChIKey is FYASYDXNZCOYMY-NCCGNHMWSA-N. The full InChI is InChI=1S/C42H50N8O8/c1-27-10-7-14-33-36(27)49-41(58-33)46-30-19-17-29(18-20-30)37(54)47-31(12-3-6-25-45-34(51)21-16-28-11-9-24-44-26-28)38(55)48-32(13-8-15-35(52)53)39(56)50-42(40(43)57)22-4-2-5-23-42/h7,9-11,14,16-21,24,26,31-32H,2-6,8,12-13,15,22-23,25H2,1H3,(H2,43,57)(H,45,51)(H,46,49)(H,47,54)(H,48,55)(H,50,56)(H,52,53)/b21-16+/t31-,32-/m0/s1.
What are the key properties of (5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1,3-benzoxazol-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-1,3-benzoxazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid has a molecular weight of 794.91 g/mol, XLogP of 4.42, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[(1-carbamoylcyclohexyl)amino]-5-[[(2S)-2-[[4-[(4-methyl-1,3-benzoxazol-2-yl)amino]benzoyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 25186008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).