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

C30H40N4O4S — CID 44528488

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

N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1H-indole-5-carboxamide (PubChem CID 44528488) has the molecular formula C30H40N4O4S and a molecular weight of 552.74 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-1H-indole-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-1H-indole-5-carboxamide
• PubChem CID: 44528488
• Molecular Formula: C30H40N4O4S
• Molecular Weight: 552.74 g/mol
• Exact Mass: 552.28
• IUPAC Name: N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1H-indole-5-carboxamide
• SMILES: CCc1c[nH]c2c(N3CCCS3(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CCCCC3)cc12
• InChI: InChI=1S/C30H40N4O4S/c1-2-22-19-32-29-25(22)17-23(18-27(29)34-14-9-15-39(34,37)38)30(36)33-26(16-21-10-5-3-6-11-21)28(35)20-31-24-12-7-4-8-13-24/h3,5-6,10-11,17-19,24,26,28,31-32,35H,2,4,7-9,12-16,20H2,1H3,(H,33,36)/t26-,28+/m0/s1
• InChIKey: MTIZZECUOUZVLK-XTEPFMGCSA-N
• XLogP: 3.89
• TPSA: 114.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-1H-indole-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-1H-indole-5-carboxamide (CID 44528488) is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1H-indole-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-1H-indole-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-1H-indole-5-carboxamide is CCc1c[nH]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-1H-indole-5-carboxamide?

The InChIKey is MTIZZECUOUZVLK-XTEPFMGCSA-N. The full InChI is InChI=1S/C30H40N4O4S/c1-2-22-19-32-29-25(22)17-23(18-27(29)34-14-9-15-39(34,37)38)30(36)33-26(16-21-10-5-3-6-11-21)28(35)20-31-24-12-7-4-8-13-24/h3,5-6,10-11,17-19,24,26,28,31-32,35H,2,4,7-9,12-16,20H2,1H3,(H,33,36)/t26-,28+/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-1H-indole-5-carboxamide?

N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1H-indole-5-carboxamide has a molecular weight of 552.74 g/mol, XLogP of 3.89, 10 rotatable bonds, 4 hydrogen bond donors, and 5 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-1H-indole-5-carboxamide is sourced from PubChem (CID 44528488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).