[(3S)-oxolan-3-yl] N-[(3S)-4-[(1-acetyl-2,3-dihydroindol-6-yl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C31H41N3O7S — CID 54367113

About [(3S)-oxolan-3-yl] N-[(3S)-4-[(1-acetyl-2,3-dihydroindol-6-yl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3S)-oxolan-3-yl] N-[(3S)-4-[(1-acetyl-2,3-dihydroindol-6-yl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 54367113) has the molecular formula C31H41N3O7S and a molecular weight of 599.75 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(3S)-4-[(1-acetyl-2,3-dihydroindol-6-yl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-oxolan-3-yl] N-[(3S)-4-[(1-acetyl-2,3-dihydroindol-6-yl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 54367113
• Molecular Formula: C31H41N3O7S
• Molecular Weight: 599.75 g/mol
• Exact Mass: 599.27
• IUPAC Name: [(3S)-oxolan-3-yl] N-[(3S)-4-[(1-acetyl-2,3-dihydroindol-6-yl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(=O)N1CCc2ccc(S(=O)(=O)N(CC3CCCC3)C[C@H](O)C(Cc3ccccc3)NC(=O)O[C@H]3CCOC3)cc21
• InChI: InChI=1S/C31H41N3O7S/c1-22(35)34-15-13-25-11-12-27(18-29(25)34)42(38,39)33(19-24-9-5-6-10-24)20-30(36)28(17-23-7-3-2-4-8-23)32-31(37)41-26-14-16-40-21-26/h2-4,7-8,11-12,18,24,26,28,30,36H,5-6,9-10,13-17,19-21H2,1H3,(H,32,37)/t26-,28?,30-/m0/s1
• InChIKey: UQODMGDWQCFZGA-ZFANHRJYSA-N
• XLogP: 3.26
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.75
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[(3S)-4-[(1-acetyl-2,3-dihydroindol-6-yl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3S)-oxolan-3-yl] N-[(3S)-4-[(1-acetyl-2,3-dihydroindol-6-yl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 54367113) is [(3S)-oxolan-3-yl] N-[(3S)-4-[(1-acetyl-2,3-dihydroindol-6-yl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3S)-oxolan-3-yl] N-[(3S)-4-[(1-acetyl-2,3-dihydroindol-6-yl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3S)-oxolan-3-yl] N-[(3S)-4-[(1-acetyl-2,3-dihydroindol-6-yl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(=O)N1CCc2ccc(S(=O)(=O)N(CC3CCCC3)C[C@H](O)C(Cc3ccccc3)NC(=O)O[C@H]3CCOC3)cc21.

What is the InChIKey of [(3S)-oxolan-3-yl] N-[(3S)-4-[(1-acetyl-2,3-dihydroindol-6-yl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is UQODMGDWQCFZGA-ZFANHRJYSA-N. The full InChI is InChI=1S/C31H41N3O7S/c1-22(35)34-15-13-25-11-12-27(18-29(25)34)42(38,39)33(19-24-9-5-6-10-24)20-30(36)28(17-23-7-3-2-4-8-23)32-31(37)41-26-14-16-40-21-26/h2-4,7-8,11-12,18,24,26,28,30,36H,5-6,9-10,13-17,19-21H2,1H3,(H,32,37)/t26-,28?,30-/m0/s1.

What are the key properties of [(3S)-oxolan-3-yl] N-[(3S)-4-[(1-acetyl-2,3-dihydroindol-6-yl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(3S)-oxolan-3-yl] N-[(3S)-4-[(1-acetyl-2,3-dihydroindol-6-yl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 599.75 g/mol, XLogP of 3.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-oxolan-3-yl] N-[(3S)-4-[(1-acetyl-2,3-dihydroindol-6-yl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 54367113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).