7-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1H-indole-5-carboxamide

C27H38N4O4S — CID 69358374

About 7-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1H-indole-5-carboxamide

7-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1H-indole-5-carboxamide (PubChem CID 69358374) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is 7-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: 7-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1H-indole-5-carboxamide
• PubChem CID: 69358374
• Molecular Formula: C27H38N4O4S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.26
• IUPAC Name: 7-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1H-indole-5-carboxamide
• SMILES: CCc1c[nH]c2c(N3CCCS3(O)O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)C)cc12
• InChI: InChI=1S/C27H38N4O4S/c1-4-20-16-29-26-22(20)14-21(15-24(26)31-11-8-12-36(31,34)35)27(33)30-23(25(32)17-28-18(2)3)13-19-9-6-5-7-10-19/h5-7,9-10,14-16,18,23,25,28-29,32,34-35H,4,8,11-13,17H2,1-3H3,(H,30,33)/t23-,25+/m0/s1
• InChIKey: OVMLRQBTUWVVQP-UKILVPOCSA-N
• XLogP: 4.31
• TPSA: 120.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1H-indole-5-carboxamide?

The IUPAC name of 7-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1H-indole-5-carboxamide (CID 69358374) is 7-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1H-indole-5-carboxamide.

What is the SMILES notation for 7-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1H-indole-5-carboxamide?

The canonical SMILES for 7-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1H-indole-5-carboxamide is CCc1c[nH]c2c(N3CCCS3(O)O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)C)cc12.

What is the InChIKey of 7-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1H-indole-5-carboxamide?

The InChIKey is OVMLRQBTUWVVQP-UKILVPOCSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-4-20-16-29-26-22(20)14-21(15-24(26)31-11-8-12-36(31,34)35)27(33)30-23(25(32)17-28-18(2)3)13-19-9-6-5-7-10-19/h5-7,9-10,14-16,18,23,25,28-29,32,34-35H,4,8,11-13,17H2,1-3H3,(H,30,33)/t23-,25+/m0/s1.

What are the key properties of 7-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1H-indole-5-carboxamide?

7-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1H-indole-5-carboxamide has a molecular weight of 514.69 g/mol, XLogP of 4.31, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-1H-indole-5-carboxamide is sourced from PubChem (CID 69358374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).