methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C49H62N8O6 — CID 11388837

About methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 11388837) has the molecular formula C49H62N8O6 and a molecular weight of 859.09 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 11388837
• Molecular Formula: C49H62N8O6
• Molecular Weight: 859.09 g/mol
• Exact Mass: 858.48
• IUPAC Name: methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2nc3ccccc3n2C)C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C49H62N8O6/c1-48(2,3)42(54-46(61)63-8)44(59)53-38(29-33-21-23-34(24-22-33)36-18-14-15-25-50-36)40(58)30-35(28-32-16-10-9-11-17-32)51-45(60)43(49(4,5)6)57-27-26-56(47(57)62)31-41-52-37-19-12-13-20-39(37)55(41)7/h9-25,35,38,40,42-43,58H,26-31H2,1-8H3,(H,51,60)(H,53,59)(H,54,61)/t35-,38-,40-,42+,43+/m0/s1
• InChIKey: NQPKDIQMUVSFAL-FIKVVLBDSA-N
• XLogP: 6.26
• TPSA: 171.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.09
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 11388837) is methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2nc3ccccc3n2C)C1=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NQPKDIQMUVSFAL-FIKVVLBDSA-N. The full InChI is InChI=1S/C49H62N8O6/c1-48(2,3)42(54-46(61)63-8)44(59)53-38(29-33-21-23-34(24-22-33)36-18-14-15-25-50-36)40(58)30-35(28-32-16-10-9-11-17-32)51-45(60)43(49(4,5)6)57-27-26-56(47(57)62)31-41-52-37-19-12-13-20-39(37)55(41)7/h9-25,35,38,40,42-43,58H,26-31H2,1-8H3,(H,51,60)(H,53,59)(H,54,61)/t35-,38-,40-,42+,43+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 859.09 g/mol, XLogP of 6.26, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11388837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).