N-[(2R,3S)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide

C35H48N4O5S — CID 18662671

About N-[(2R,3S)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide

N-[(2R,3S)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide (PubChem CID 18662671) has the molecular formula C35H48N4O5S and a molecular weight of 636.86 g/mol. Its IUPAC name is N-[(2R,3S)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide
• PubChem CID: 18662671
• Molecular Formula: C35H48N4O5S
• Molecular Weight: 636.86 g/mol
• Exact Mass: 636.33
• IUPAC Name: N-[(2R,3S)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide
• SMILES: CC[C@H](C)CC(=O)N(NC(=O)C1CCCN1)[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C35H48N4O5S/c1-5-26(4)20-34(41)39(37-35(42)31-16-11-19-36-31)32(21-27-12-7-6-8-13-27)33(40)24-38(23-25(2)3)45(43,44)30-18-17-28-14-9-10-15-29(28)22-30/h6-10,12-15,17-18,22,25-26,31-33,36,40H,5,11,16,19-21,23-24H2,1-4H3,(H,37,42)/t26-,31?,32-,33+/m0/s1
• InChIKey: GQMDTDYHWKHYHI-ZDHWYIFZSA-N
• XLogP: 4.51
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.86
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide?

The IUPAC name of N-[(2R,3S)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide (CID 18662671) is N-[(2R,3S)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide.

What is the SMILES notation for N-[(2R,3S)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide?

The canonical SMILES for N-[(2R,3S)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide is CC[C@H](C)CC(=O)N(NC(=O)C1CCCN1)[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of N-[(2R,3S)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide?

The InChIKey is GQMDTDYHWKHYHI-ZDHWYIFZSA-N. The full InChI is InChI=1S/C35H48N4O5S/c1-5-26(4)20-34(41)39(37-35(42)31-16-11-19-36-31)32(21-27-12-7-6-8-13-27)33(40)24-38(23-25(2)3)45(43,44)30-18-17-28-14-9-10-15-29(28)22-30/h6-10,12-15,17-18,22,25-26,31-33,36,40H,5,11,16,19-21,23-24H2,1-4H3,(H,37,42)/t26-,31?,32-,33+/m0/s1.

What are the key properties of N-[(2R,3S)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide?

N-[(2R,3S)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide has a molecular weight of 636.86 g/mol, XLogP of 4.51, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)naphthalene-2-sulfonamide is sourced from PubChem (CID 18662671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).