methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrrolidin-1-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

C36H54N6O7 — CID 23382071

About methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrrolidin-1-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrrolidin-1-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 23382071) has the molecular formula C36H54N6O7 and a molecular weight of 682.86 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrrolidin-1-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrrolidin-1-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 23382071
• Molecular Formula: C36H54N6O7
• Molecular Weight: 682.86 g/mol
• Exact Mass: 682.41
• IUPAC Name: methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrrolidin-1-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NN(Cc1ccc(N2CCCC2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)C
• InChI: InChI=1S/C36H54N6O7/c1-24(2)30(38-34(46)48-6)32(44)40-42(22-26-15-17-27(18-16-26)41-19-11-12-20-41)23-29(43)28(21-25-13-9-8-10-14-25)37-33(45)31(36(3,4)5)39-35(47)49-7/h8-10,13-18,24,28-31,43H,11-12,19-23H2,1-7H3,(H,37,45)(H,38,46)(H,39,47)(H,40,44)/t28-,29-,30-,31+/m0/s1
• InChIKey: BCALDFSDUJTMFO-XHPANXIASA-N
• XLogP: 3.36
• TPSA: 161.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.86
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrrolidin-1-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrrolidin-1-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 23382071) is methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrrolidin-1-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrrolidin-1-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrrolidin-1-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NN(Cc1ccc(N2CCCC2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrrolidin-1-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BCALDFSDUJTMFO-XHPANXIASA-N. The full InChI is InChI=1S/C36H54N6O7/c1-24(2)30(38-34(46)48-6)32(44)40-42(22-26-15-17-27(18-16-26)41-19-11-12-20-41)23-29(43)28(21-25-13-9-8-10-14-25)37-33(45)31(36(3,4)5)39-35(47)49-7/h8-10,13-18,24,28-31,43H,11-12,19-23H2,1-7H3,(H,37,45)(H,38,46)(H,39,47)(H,40,44)/t28-,29-,30-,31+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrrolidin-1-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrrolidin-1-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 682.86 g/mol, XLogP of 3.36, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrrolidin-1-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 23382071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).