cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

C34H49N5O9S — CID 59063000

About cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 59063000) has the molecular formula C34H49N5O9S and a molecular weight of 703.86 g/mol. Its IUPAC name is cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 59063000
• Molecular Formula: C34H49N5O9S
• Molecular Weight: 703.86 g/mol
• Exact Mass: 703.33
• IUPAC Name: cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)OC1CCCC1)C(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C34H49N5O9S/c1-23(2)21-38(49(46,47)27-17-15-25(16-18-27)39(44)45)22-29(40)28(19-24-11-7-6-8-12-24)36-32(42)31(34(3,4)5)37-30(41)20-35-33(43)48-26-13-9-10-14-26/h6-8,11-12,15-18,23,26,28-29,31,40H,9-10,13-14,19-22H2,1-5H3,(H,35,43)(H,36,42)(H,37,41)/t28-,29+,31+/m0/s1
• InChIKey: BXVAKXFTFSNWDP-ILJQZKEFSA-N
• XLogP: 3.53
• TPSA: 197.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.86
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (CID 59063000) is cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)OC1CCCC1)C(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is BXVAKXFTFSNWDP-ILJQZKEFSA-N. The full InChI is InChI=1S/C34H49N5O9S/c1-23(2)21-38(49(46,47)27-17-15-25(16-18-27)39(44)45)22-29(40)28(19-24-11-7-6-8-12-24)36-32(42)31(34(3,4)5)37-30(41)20-35-33(43)48-26-13-9-10-14-26/h6-8,11-12,15-18,23,26,28-29,31,40H,9-10,13-14,19-22H2,1-5H3,(H,35,43)(H,36,42)(H,37,41)/t28-,29+,31+/m0/s1.

What are the key properties of cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 703.86 g/mol, XLogP of 3.53, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 59063000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).