(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(4-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3,3-dimethylbutanamide

C37H50FN5O5S — CID 10349727

About (2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(4-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3,3-dimethylbutanamide

(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(4-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3,3-dimethylbutanamide (PubChem CID 10349727) has the molecular formula C37H50FN5O5S and a molecular weight of 695.90 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(4-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(4-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3,3-dimethylbutanamide
• PubChem CID: 10349727
• Molecular Formula: C37H50FN5O5S
• Molecular Weight: 695.90 g/mol
• Exact Mass: 695.35
• IUPAC Name: (2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(4-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3,3-dimethylbutanamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC1(c2ccc(F)cc2)CC1)C(C)(C)C)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C37H50FN5O5S/c1-25(2)23-43(49(47,48)30-17-15-29(39)16-18-30)24-32(44)31(21-26-9-7-6-8-10-26)41-35(46)34(36(3,4)5)42-33(45)22-40-37(19-20-37)27-11-13-28(38)14-12-27/h6-18,25,31-32,34,40,44H,19-24,39H2,1-5H3,(H,41,46)(H,42,45)/t31-,32+,34+/m0/s1
• InChIKey: MBISVFCTIIQSOE-VOTWKOMSSA-N
• XLogP: 3.95
• TPSA: 153.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.90
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(4-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3,3-dimethylbutanamide?

The IUPAC name of (2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(4-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3,3-dimethylbutanamide (CID 10349727) is (2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(4-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3,3-dimethylbutanamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(4-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3,3-dimethylbutanamide?

The canonical SMILES for (2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(4-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3,3-dimethylbutanamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC1(c2ccc(F)cc2)CC1)C(C)(C)C)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of (2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(4-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3,3-dimethylbutanamide?

The InChIKey is MBISVFCTIIQSOE-VOTWKOMSSA-N. The full InChI is InChI=1S/C37H50FN5O5S/c1-25(2)23-43(49(47,48)30-17-15-29(39)16-18-30)24-32(44)31(21-26-9-7-6-8-10-26)41-35(46)34(36(3,4)5)42-33(45)22-40-37(19-20-37)27-11-13-28(38)14-12-27/h6-18,25,31-32,34,40,44H,19-24,39H2,1-5H3,(H,41,46)(H,42,45)/t31-,32+,34+/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(4-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3,3-dimethylbutanamide?

(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(4-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3,3-dimethylbutanamide has a molecular weight of 695.90 g/mol, XLogP of 3.95, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(4-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3,3-dimethylbutanamide is sourced from PubChem (CID 10349727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).