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

C49H62N8O6 — CID 67407623

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

[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67407623) has the molecular formula C49H62N8O6 and a molecular weight of 859.09 g/mol. Its IUPAC name is [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67407623
• Molecular Formula: C49H62N8O6
• Molecular Weight: 859.09 g/mol
• Exact Mass: 858.48
• IUPAC Name: [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: CCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](N(C)C(=O)O)C(C)(C)C)N1CCN(Cc2nc3ccccc3n2C)C1=O
• InChI: InChI=1S/C49H62N8O6/c1-8-32(2)43(57-27-26-56(47(57)61)31-42-52-38-19-12-13-20-40(38)54(42)6)45(59)51-36(28-33-16-10-9-11-17-33)30-41(58)39(53-46(60)44(49(3,4)5)55(7)48(62)63)29-34-21-23-35(24-22-34)37-18-14-15-25-50-37/h9-25,32,36,39,41,43-44,58H,8,26-31H2,1-7H3,(H,51,59)(H,53,60)(H,62,63)/t32?,36-,39-,41-,43-,44+/m0/s1
• InChIKey: QHUFSNSIRRORRS-AOVVXXMRSA-N
• XLogP: 6.52
• TPSA: 173.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.09
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67407623) is [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

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

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

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

The InChIKey is QHUFSNSIRRORRS-AOVVXXMRSA-N. The full InChI is InChI=1S/C49H62N8O6/c1-8-32(2)43(57-27-26-56(47(57)61)31-42-52-38-19-12-13-20-40(38)54(42)6)45(59)51-36(28-33-16-10-9-11-17-33)30-41(58)39(53-46(60)44(49(3,4)5)55(7)48(62)63)29-34-21-23-35(24-22-34)37-18-14-15-25-50-37/h9-25,32,36,39,41,43-44,58H,8,26-31H2,1-7H3,(H,51,59)(H,53,60)(H,62,63)/t32?,36-,39-,41-,43-,44+/m0/s1.

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

[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 859.09 g/mol, XLogP of 6.52, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67407623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).