tert-butyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C32H48N4O7S — CID 173028728

About tert-butyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

tert-butyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 173028728) has the molecular formula C32H48N4O7S and a molecular weight of 632.82 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 173028728
• Molecular Formula: C32H48N4O7S
• Molecular Weight: 632.82 g/mol
• Exact Mass: 632.32
• IUPAC Name: tert-butyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N(C(=O)O)C(C)(C)C)C(C)(C)C)S(=O)(=O)c1ccc(C=NO)cc1
• InChI: InChI=1S/C32H48N4O7S/c1-22(2)20-35(44(42,43)25-16-14-24(15-17-25)19-33-41)21-27(37)26(18-23-12-10-9-11-13-23)34-29(38)28(31(3,4)5)36(30(39)40)32(6,7)8/h9-17,19,22,26-28,37,41H,18,20-21H2,1-8H3,(H,34,38)(H,39,40)/t26-,27+,28+/m0/s1
• InChIKey: LONVIFMDOUZLFA-UPRLRBBYSA-N
• XLogP: 4.42
• TPSA: 159.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.82
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 tert-butyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 173028728) is tert-butyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N(C(=O)O)C(C)(C)C)C(C)(C)C)S(=O)(=O)c1ccc(C=NO)cc1.

What is the InChIKey of tert-butyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is LONVIFMDOUZLFA-UPRLRBBYSA-N. The full InChI is InChI=1S/C32H48N4O7S/c1-22(2)20-35(44(42,43)25-16-14-24(15-17-25)19-33-41)21-27(37)26(18-23-12-10-9-11-13-23)34-29(38)28(31(3,4)5)36(30(39)40)32(6,7)8/h9-17,19,22,26-28,37,41H,18,20-21H2,1-8H3,(H,34,38)(H,39,40)/t26-,27+,28+/m0/s1.

What are the key properties of tert-butyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

tert-butyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 632.82 g/mol, XLogP of 4.42, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[4-(hydroxyiminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 173028728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).