N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1-methylindole-5-carboxamide

C31H42N4O4S — CID 69360270

About N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1-methylindole-5-carboxamide

N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1-methylindole-5-carboxamide (PubChem CID 69360270) has the molecular formula C31H42N4O4S and a molecular weight of 566.77 g/mol. Its IUPAC name is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1-methylindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1-methylindole-5-carboxamide
• PubChem CID: 69360270
• Molecular Formula: C31H42N4O4S
• Molecular Weight: 566.77 g/mol
• Exact Mass: 566.29
• IUPAC Name: N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1-methylindole-5-carboxamide
• SMILES: CCc1cn(C)c2c(N3CCCS3(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CCCCC3)cc12
• InChI: InChI=1S/C31H42N4O4S/c1-3-23-21-34(2)30-26(23)18-24(19-28(30)35-15-10-16-40(35,38)39)31(37)33-27(17-22-11-6-4-7-12-22)29(36)20-32-25-13-8-5-9-14-25/h4,6-7,11-12,18-19,21,25,27,29,32,36H,3,5,8-10,13-17,20H2,1-2H3,(H,33,37)/t27-,29+/m0/s1
• InChIKey: FOGJOTGKRPWNHV-LMSSTIIKSA-N
• XLogP: 3.90
• TPSA: 103.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.77
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1-methylindole-5-carboxamide?

The IUPAC name of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1-methylindole-5-carboxamide (CID 69360270) is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1-methylindole-5-carboxamide.

What is the SMILES notation for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1-methylindole-5-carboxamide?

The canonical SMILES for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1-methylindole-5-carboxamide is CCc1cn(C)c2c(N3CCCS3(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CCCCC3)cc12.

What is the InChIKey of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1-methylindole-5-carboxamide?

The InChIKey is FOGJOTGKRPWNHV-LMSSTIIKSA-N. The full InChI is InChI=1S/C31H42N4O4S/c1-3-23-21-34(2)30-26(23)18-24(19-28(30)35-15-10-16-40(35,38)39)31(37)33-27(17-22-11-6-4-7-12-22)29(36)20-32-25-13-8-5-9-14-25/h4,6-7,11-12,18-19,21,25,27,29,32,36H,3,5,8-10,13-17,20H2,1-2H3,(H,33,37)/t27-,29+/m0/s1.

What are the key properties of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1-methylindole-5-carboxamide?

N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1-methylindole-5-carboxamide has a molecular weight of 566.77 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1-methylindole-5-carboxamide is sourced from PubChem (CID 69360270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).