(2S,3S)-2-[[(3-aminophenyl)methyl-methylcarbamoyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide

C36H50N6O6S — CID 173028410

About (2S,3S)-2-[[(3-aminophenyl)methyl-methylcarbamoyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide

(2S,3S)-2-[[(3-aminophenyl)methyl-methylcarbamoyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide (PubChem CID 173028410) has the molecular formula C36H50N6O6S and a molecular weight of 694.90 g/mol. Its IUPAC name is (2S,3S)-2-[[(3-aminophenyl)methyl-methylcarbamoyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(3-aminophenyl)methyl-methylcarbamoyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide
• PubChem CID: 173028410
• Molecular Formula: C36H50N6O6S
• Molecular Weight: 694.90 g/mol
• Exact Mass: 694.35
• IUPAC Name: (2S,3S)-2-[[(3-aminophenyl)methyl-methylcarbamoyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)N(C)Cc1cccc(N)c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(C=NO)cc1
• InChI: InChI=1S/C36H50N6O6S/c1-6-26(4)34(40-36(45)41(5)23-29-13-10-14-30(37)19-29)35(44)39-32(20-27-11-8-7-9-12-27)33(43)24-42(22-25(2)3)49(47,48)31-17-15-28(16-18-31)21-38-46/h7-19,21,25-26,32-34,43,46H,6,20,22-24,37H2,1-5H3,(H,39,44)(H,40,45)/t26-,32-,33+,34-/m0/s1
• InChIKey: XAHUNXHJQGQIFA-NRVMUHNNSA-N
• XLogP: 4.07
• TPSA: 177.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.90
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(3-aminophenyl)methyl-methylcarbamoyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-[[(3-aminophenyl)methyl-methylcarbamoyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide (CID 173028410) is (2S,3S)-2-[[(3-aminophenyl)methyl-methylcarbamoyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-2-[[(3-aminophenyl)methyl-methylcarbamoyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-2-[[(3-aminophenyl)methyl-methylcarbamoyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)N(C)Cc1cccc(N)c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(C=NO)cc1.

What is the InChIKey of (2S,3S)-2-[[(3-aminophenyl)methyl-methylcarbamoyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?

The InChIKey is XAHUNXHJQGQIFA-NRVMUHNNSA-N. The full InChI is InChI=1S/C36H50N6O6S/c1-6-26(4)34(40-36(45)41(5)23-29-13-10-14-30(37)19-29)35(44)39-32(20-27-11-8-7-9-12-27)33(43)24-42(22-25(2)3)49(47,48)31-17-15-28(16-18-31)21-38-46/h7-19,21,25-26,32-34,43,46H,6,20,22-24,37H2,1-5H3,(H,39,44)(H,40,45)/t26-,32-,33+,34-/m0/s1.

What are the key properties of (2S,3S)-2-[[(3-aminophenyl)methyl-methylcarbamoyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide?

(2S,3S)-2-[[(3-aminophenyl)methyl-methylcarbamoyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide has a molecular weight of 694.90 g/mol, XLogP of 4.07, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(3-aminophenyl)methyl-methylcarbamoyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 173028410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).