N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide

C32H45N5O5S2 — CID 91332372

About N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide

N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 91332372) has the molecular formula C32H45N5O5S2 and a molecular weight of 643.88 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 91332372
• Molecular Formula: C32H45N5O5S2
• Molecular Weight: 643.88 g/mol
• Exact Mass: 643.29
• IUPAC Name: N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
• SMILES: CC[C@H](C)CC(=O)N(NC(=O)C1CCCN1)C(Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1
• InChI: InChI=1S/C32H45N5O5S2/c1-5-23(4)16-31(39)37(35-32(40)27-12-9-15-33-27)28(17-24-10-7-6-8-11-24)29(38)20-36(19-22(2)3)44(41,42)25-13-14-26-30(18-25)43-21-34-26/h6-8,10-11,13-14,18,21-23,27-29,33,38H,5,9,12,15-17,19-20H2,1-4H3,(H,35,40)/t23-,27?,28?,29+/m0/s1
• InChIKey: SDZITSJBAXKZCG-NZWAZWEPSA-N
• XLogP: 3.96
• TPSA: 131.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.88
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide (CID 91332372) is N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide is CC[C@H](C)CC(=O)N(NC(=O)C1CCCN1)C(Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1.

What is the InChIKey of N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide?

The InChIKey is SDZITSJBAXKZCG-NZWAZWEPSA-N. The full InChI is InChI=1S/C32H45N5O5S2/c1-5-23(4)16-31(39)37(35-32(40)27-12-9-15-33-27)28(17-24-10-7-6-8-11-24)29(38)20-36(19-22(2)3)44(41,42)25-13-14-26-30(18-25)43-21-34-26/h6-8,10-11,13-14,18,21-23,27-29,33,38H,5,9,12,15-17,19-20H2,1-4H3,(H,35,40)/t23-,27?,28?,29+/m0/s1.

What are the key properties of N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide?

N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 643.88 g/mol, XLogP of 3.96, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-hydroxy-3-[[(3S)-3-methylpentanoyl]-(pyrrolidine-2-carbonylamino)amino]-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 91332372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).