[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C26H34N4O6S — CID 3013373

About [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 3013373) has the molecular formula C26H34N4O6S and a molecular weight of 530.65 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 3013373
• Molecular Formula: C26H34N4O6S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.22
• IUPAC Name: [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc2nc[nH]c2c1
• InChI: InChI=1S/C26H34N4O6S/c1-18(2)14-30(37(33,34)21-8-9-22-23(13-21)28-17-27-22)15-25(31)24(12-19-6-4-3-5-7-19)29-26(32)36-20-10-11-35-16-20/h3-9,13,17-18,20,24-25,31H,10-12,14-16H2,1-2H3,(H,27,28)(H,29,32)/t20-,24-,25+/m0/s1
• InChIKey: HPLWNZVEJWHFJE-KSNOWIBYSA-N
• XLogP: 2.70
• TPSA: 133.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 3013373) is [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc2nc[nH]c2c1.

What is the InChIKey of [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is HPLWNZVEJWHFJE-KSNOWIBYSA-N. The full InChI is InChI=1S/C26H34N4O6S/c1-18(2)14-30(37(33,34)21-8-9-22-23(13-21)28-17-27-22)15-25(31)24(12-19-6-4-3-5-7-19)29-26(32)36-20-10-11-35-16-20/h3-9,13,17-18,20,24-25,31H,10-12,14-16H2,1-2H3,(H,27,28)(H,29,32)/t20-,24-,25+/m0/s1.

What are the key properties of [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 530.65 g/mol, XLogP of 2.70, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 3013373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).