N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethylindole-6-carboxamide

C30H40N4O4S — CID 44528693

About N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethylindole-6-carboxamide

N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethylindole-6-carboxamide (PubChem CID 44528693) 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]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethylindole-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethylindole-6-carboxamide
• PubChem CID: 44528693
• 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]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethylindole-6-carboxamide
• SMILES: CCn1ccc2c(N3CCCS3(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CCCCC3)cc21
• InChI: InChI=1S/C30H40N4O4S/c1-2-33-16-14-25-27(33)19-23(20-28(25)34-15-9-17-39(34,37)38)30(36)32-26(18-22-10-5-3-6-11-22)29(35)21-31-24-12-7-4-8-13-24/h3,5-6,10-11,14,16,19-20,24,26,29,31,35H,2,4,7-9,12-13,15,17-18,21H2,1H3,(H,32,36)/t26-,29+/m0/s1
• InChIKey: PXVJZKXAKZWKGT-LITSAYRRSA-N
• XLogP: 3.83
• TPSA: 103.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	3.83
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]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethylindole-6-carboxamide?

The IUPAC name of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethylindole-6-carboxamide (CID 44528693) is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethylindole-6-carboxamide.

What is the SMILES notation for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethylindole-6-carboxamide?

The canonical SMILES for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethylindole-6-carboxamide is CCn1ccc2c(N3CCCS3(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CCCCC3)cc21.

What is the InChIKey of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethylindole-6-carboxamide?

The InChIKey is PXVJZKXAKZWKGT-LITSAYRRSA-N. The full InChI is InChI=1S/C30H40N4O4S/c1-2-33-16-14-25-27(33)19-23(20-28(25)34-15-9-17-39(34,37)38)30(36)32-26(18-22-10-5-3-6-11-22)29(35)21-31-24-12-7-4-8-13-24/h3,5-6,10-11,14,16,19-20,24,26,29,31,35H,2,4,7-9,12-13,15,17-18,21H2,1H3,(H,32,36)/t26-,29+/m0/s1.

What are the key properties of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethylindole-6-carboxamide?

N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethylindole-6-carboxamide has a molecular weight of 552.74 g/mol, XLogP of 3.83, 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]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethylindole-6-carboxamide is sourced from PubChem (CID 44528693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).