N-[(2R)-1-[(2S,3S)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-3-methylpyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide

C31H46N4O6S — CID 58474015

About N-[(2R)-1-[(2S,3S)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-3-methylpyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide

N-[(2R)-1-[(2S,3S)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-3-methylpyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide (PubChem CID 58474015) has the molecular formula C31H46N4O6S and a molecular weight of 602.80 g/mol. Its IUPAC name is N-[(2R)-1-[(2S,3S)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-3-methylpyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(2S,3S)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-3-methylpyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide
• PubChem CID: 58474015
• Molecular Formula: C31H46N4O6S
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.31
• IUPAC Name: N-[(2R)-1-[(2S,3S)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-3-methylpyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide
• SMILES: C[C@H]1CCN(C(=O)[C@@H](CCC2CCCCC2)NS(C)(=O)=O)[C@@H]1C(=O)C[C@@H](CCCCN)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C31H46N4O6S/c1-21-17-19-35(31(38)25(34-42(2,39)40)16-15-22-10-4-3-5-11-22)28(21)26(36)20-23(12-8-9-18-32)29(37)30-33-24-13-6-7-14-27(24)41-30/h6-7,13-14,21-23,25,28,34H,3-5,8-12,15-20,32H2,1-2H3/t21-,23+,25+,28-/m0/s1
• InChIKey: UPSOSZPMCKWBKL-BOYVHMQCSA-N
• XLogP: 4.23
• TPSA: 152.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.80
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S,3S)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-3-methylpyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide?

The IUPAC name of N-[(2R)-1-[(2S,3S)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-3-methylpyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide (CID 58474015) is N-[(2R)-1-[(2S,3S)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-3-methylpyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide.

What is the SMILES notation for N-[(2R)-1-[(2S,3S)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-3-methylpyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide?

The canonical SMILES for N-[(2R)-1-[(2S,3S)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-3-methylpyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide is C[C@H]1CCN(C(=O)[C@@H](CCC2CCCCC2)NS(C)(=O)=O)[C@@H]1C(=O)C[C@@H](CCCCN)C(=O)c1nc2ccccc2o1.

What is the InChIKey of N-[(2R)-1-[(2S,3S)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-3-methylpyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide?

The InChIKey is UPSOSZPMCKWBKL-BOYVHMQCSA-N. The full InChI is InChI=1S/C31H46N4O6S/c1-21-17-19-35(31(38)25(34-42(2,39)40)16-15-22-10-4-3-5-11-22)28(21)26(36)20-23(12-8-9-18-32)29(37)30-33-24-13-6-7-14-27(24)41-30/h6-7,13-14,21-23,25,28,34H,3-5,8-12,15-20,32H2,1-2H3/t21-,23+,25+,28-/m0/s1.

What are the key properties of N-[(2R)-1-[(2S,3S)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-3-methylpyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide?

N-[(2R)-1-[(2S,3S)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-3-methylpyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide has a molecular weight of 602.80 g/mol, XLogP of 4.23, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(2S,3S)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-3-methylpyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide is sourced from PubChem (CID 58474015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).