[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

C48H60N8O6 — CID 67405984

About [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67405984) has the molecular formula C48H60N8O6 and a molecular weight of 845.06 g/mol. Its IUPAC name is [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]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,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67405984
• Molecular Formula: C48H60N8O6
• Molecular Weight: 845.06 g/mol
• Exact Mass: 844.46
• IUPAC Name: [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: CN(C(=O)O)[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ncc3ccccn23)C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C48H60N8O6/c1-47(2,3)41(53(7)46(61)62)43(58)51-35(27-33-19-21-34(22-20-33)37-18-11-13-23-49-37)29-39(57)38(28-32-15-9-8-10-16-32)52-44(59)42(48(4,5)6)56-26-25-54(45(56)60)31-40-50-30-36-17-12-14-24-55(36)40/h8-24,30,35,38-39,41-42,57H,25-29,31H2,1-7H3,(H,51,58)(H,52,59)(H,61,62)/t35-,38-,39-,41+,42+/m0/s1
• InChIKey: VDGNSMYJXIYTSY-BGOFWCJYSA-N
• XLogP: 6.28
• TPSA: 172.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.06
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]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,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67405984) is [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]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,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]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,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is CN(C(=O)O)[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ncc3ccccn23)C1=O)C(C)(C)C)C(C)(C)C.

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

The InChIKey is VDGNSMYJXIYTSY-BGOFWCJYSA-N. The full InChI is InChI=1S/C48H60N8O6/c1-47(2,3)41(53(7)46(61)62)43(58)51-35(27-33-19-21-34(22-20-33)37-18-11-13-23-49-37)29-39(57)38(28-32-15-9-8-10-16-32)52-44(59)42(48(4,5)6)56-26-25-54(45(56)60)31-40-50-30-36-17-12-14-24-55(36)40/h8-24,30,35,38-39,41-42,57H,25-29,31H2,1-7H3,(H,51,58)(H,52,59)(H,61,62)/t35-,38-,39-,41+,42+/m0/s1.

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

[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]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 845.06 g/mol, XLogP of 6.28, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]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 67405984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).