methyl N-[(2S)-1-[2-[(3,5-dimethyl-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C40H56N6O7 — CID 146019151

About methyl N-[(2S)-1-[2-[(3,5-dimethyl-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[(3,5-dimethyl-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 146019151) has the molecular formula C40H56N6O7 and a molecular weight of 732.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(3,5-dimethyl-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[(3,5-dimethyl-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 146019151
• Molecular Formula: C40H56N6O7
• Molecular Weight: 732.92 g/mol
• Exact Mass: 732.42
• IUPAC Name: methyl N-[(2S)-1-[2-[(3,5-dimethyl-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1cc(C)c(-c2ccccn2)c(C)c1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C40H56N6O7/c1-25-20-28(21-26(2)32(25)29-18-14-15-19-41-29)23-46(45-36(49)34(40(6,7)8)44-38(51)53-10)24-31(47)30(22-27-16-12-11-13-17-27)42-35(48)33(39(3,4)5)43-37(50)52-9/h11-21,30-31,33-34,47H,22-24H2,1-10H3,(H,42,48)(H,43,50)(H,44,51)(H,45,49)/t30-,31-,33+,34+/m0/s1
• InChIKey: WSNNVIQTXNVDIT-VLRMEJBNSA-N
• XLogP: 4.83
• TPSA: 171.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.92
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[(3,5-dimethyl-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[(3,5-dimethyl-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 146019151) is methyl N-[(2S)-1-[2-[(3,5-dimethyl-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[(3,5-dimethyl-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[(3,5-dimethyl-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1cc(C)c(-c2ccccn2)c(C)c1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[(3,5-dimethyl-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WSNNVIQTXNVDIT-VLRMEJBNSA-N. The full InChI is InChI=1S/C40H56N6O7/c1-25-20-28(21-26(2)32(25)29-18-14-15-19-41-29)23-46(45-36(49)34(40(6,7)8)44-38(51)53-10)24-31(47)30(22-27-16-12-11-13-17-27)42-35(48)33(39(3,4)5)43-37(50)52-9/h11-21,30-31,33-34,47H,22-24H2,1-10H3,(H,42,48)(H,43,50)(H,44,51)(H,45,49)/t30-,31-,33+,34+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[(3,5-dimethyl-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[(3,5-dimethyl-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 732.92 g/mol, XLogP of 4.83, 14 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-[(3,5-dimethyl-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146019151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).