benzyl N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

C36H48N4O9S — CID 67566437

About benzyl N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 67566437) has the molecular formula C36H48N4O9S and a molecular weight of 712.87 g/mol. Its IUPAC name is benzyl N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 67566437
• Molecular Formula: C36H48N4O9S
• Molecular Weight: 712.87 g/mol
• Exact Mass: 712.31
• IUPAC Name: benzyl N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-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)OCc1ccccc1)C(C)(C)C)S(=O)(=O)c1ccc(O)c(O)c1
• InChI: InChI=1S/C36H48N4O9S/c1-24(2)21-40(50(47,48)27-16-17-29(41)30(42)19-27)22-31(43)28(18-25-12-8-6-9-13-25)38-34(45)33(36(3,4)5)39-32(44)20-37-35(46)49-23-26-14-10-7-11-15-26/h6-17,19,24,28,31,33,41-43H,18,20-23H2,1-5H3,(H,37,46)(H,38,45)(H,39,44)/t28-,31+,33+/m0/s1
• InChIKey: VVCSKPQBNHAXIP-HTGHOQDLSA-N
• XLogP: 3.29
• TPSA: 194.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.87
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (CID 67566437) is benzyl N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.

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

The canonical SMILES for benzyl N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-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)OCc1ccccc1)C(C)(C)C)S(=O)(=O)c1ccc(O)c(O)c1.

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

The InChIKey is VVCSKPQBNHAXIP-HTGHOQDLSA-N. The full InChI is InChI=1S/C36H48N4O9S/c1-24(2)21-40(50(47,48)27-16-17-29(41)30(42)19-27)22-31(43)28(18-25-12-8-6-9-13-25)38-34(45)33(36(3,4)5)39-32(44)20-37-35(46)49-23-26-14-10-7-11-15-26/h6-17,19,24,28,31,33,41-43H,18,20-23H2,1-5H3,(H,37,46)(H,38,45)(H,39,44)/t28-,31+,33+/m0/s1.

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

benzyl N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 712.87 g/mol, XLogP of 3.29, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 67566437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).