(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

C37H37N5O4S — CID 54585636

About (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54585636) has the molecular formula C37H37N5O4S and a molecular weight of 647.80 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 54585636
• Molecular Formula: C37H37N5O4S
• Molecular Weight: 647.80 g/mol
• Exact Mass: 647.26
• IUPAC Name: (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
• SMILES: Cn1c(-c2csc(-c3cccnc3)n2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
• InChI: InChI=1S/C37H37N5O4S/c1-37(2,36(46)39-27-15-11-23(12-16-27)13-18-31(43)44)41-34(45)25-14-17-28-30(20-25)42(3)33(32(28)24-8-5-4-6-9-24)29-22-47-35(40-29)26-10-7-19-38-21-26/h7,10-22,24H,4-6,8-9H2,1-3H3,(H,39,46)(H,41,45)(H,43,44)/b18-13+
• InChIKey: SVTPIZAKPURYLT-QGOAFFKASA-N
• XLogP: 7.66
• TPSA: 126.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.80
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 54585636) is (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2csc(-c3cccnc3)n2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21.

What is the InChIKey of (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is SVTPIZAKPURYLT-QGOAFFKASA-N. The full InChI is InChI=1S/C37H37N5O4S/c1-37(2,36(46)39-27-15-11-23(12-16-27)13-18-31(43)44)41-34(45)25-14-17-28-30(20-25)42(3)33(32(28)24-8-5-4-6-9-24)29-22-47-35(40-29)26-10-7-19-38-21-26/h7,10-22,24H,4-6,8-9H2,1-3H3,(H,39,46)(H,41,45)(H,43,44)/b18-13+.

What are the key properties of (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?

(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 647.80 g/mol, XLogP of 7.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54585636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).