methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C31H46N4O6 — CID 70950893

About methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 70950893) has the molecular formula C31H46N4O6 and a molecular weight of 570.73 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70950893
• Molecular Formula: C31H46N4O6
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.34
• IUPAC Name: methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(C)cc1)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C31H46N4O6/c1-21-14-16-22(17-15-21)18-24(32-29(39)41-31(5,6)7)25(36)20-35(19-23-12-10-9-11-13-23)34-27(37)26(30(2,3)4)33-28(38)40-8/h9-17,24-26,36H,18-20H2,1-8H3,(H,32,39)(H,33,38)(H,34,37)/t24-,25-,26+/m0/s1
• InChIKey: FQTBRLNXWUDNDF-KKUQBAQOSA-N
• XLogP: 4.10
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 70950893) is methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(C)cc1)NC(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FQTBRLNXWUDNDF-KKUQBAQOSA-N. The full InChI is InChI=1S/C31H46N4O6/c1-21-14-16-22(17-15-21)18-24(32-29(39)41-31(5,6)7)25(36)20-35(19-23-12-10-9-11-13-23)34-27(37)26(30(2,3)4)33-28(38)40-8/h9-17,24-26,36H,18-20H2,1-8H3,(H,32,39)(H,33,38)(H,34,37)/t24-,25-,26+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 570.73 g/mol, XLogP of 4.10, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70950893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).