benzyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate

C45H57N5O7 — CID 67407961

About benzyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate

benzyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate (PubChem CID 67407961) has the molecular formula C45H57N5O7 and a molecular weight of 779.98 g/mol. Its IUPAC name is benzyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate
• PubChem CID: 67407961
• Molecular Formula: C45H57N5O7
• Molecular Weight: 779.98 g/mol
• Exact Mass: 779.43
• IUPAC Name: benzyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)N(C(=O)OCc1ccccc1)[C@@H](CC(C)C)C(N)=O)C(C)(C)C
• InChI: InChI=1S/C45H57N5O7/c1-30(2)25-38(41(46)52)50(44(55)57-29-33-17-11-8-12-18-33)37(27-31-15-9-7-10-16-31)39(51)28-35(48-42(53)40(45(3,4)5)49-43(54)56-6)26-32-20-22-34(23-21-32)36-19-13-14-24-47-36/h7-24,30,35,37-40,51H,25-29H2,1-6H3,(H2,46,52)(H,48,53)(H,49,54)/t35-,37-,38-,39-,40+/m0/s1
• InChIKey: BELJBOVNXPQOMF-BEZUCGQQSA-N
• XLogP: 6.45
• TPSA: 173.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.98
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate (CID 67407961) is benzyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)N(C(=O)OCc1ccccc1)[C@@H](CC(C)C)C(N)=O)C(C)(C)C.

What is the InChIKey of benzyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate?

The InChIKey is BELJBOVNXPQOMF-BEZUCGQQSA-N. The full InChI is InChI=1S/C45H57N5O7/c1-30(2)25-38(41(46)52)50(44(55)57-29-33-17-11-8-12-18-33)37(27-31-15-9-7-10-16-31)39(51)28-35(48-42(53)40(45(3,4)5)49-43(54)56-6)26-32-20-22-34(23-21-32)36-19-13-14-24-47-36/h7-24,30,35,37-40,51H,25-29H2,1-6H3,(H2,46,52)(H,48,53)(H,49,54)/t35-,37-,38-,39-,40+/m0/s1.

What are the key properties of benzyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate?

benzyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate has a molecular weight of 779.98 g/mol, XLogP of 6.45, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate is sourced from PubChem (CID 67407961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).