[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C42H56N8O7 — CID 68686472

About [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68686472) has the molecular formula C42H56N8O7 and a molecular weight of 784.96 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 68686472
• Molecular Formula: C42H56N8O7
• Molecular Weight: 784.96 g/mol
• Exact Mass: 784.43
• IUPAC Name: [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COc1ccc(CN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N2CCN(Cc3ncc4ccccn34)C2=O)C(C)(C)C)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)cc1
• InChI: InChI=1S/C42H56N8O7/c1-41(2,3)35(45-39(54)55)37(52)46-48(25-29-16-18-31(57-7)19-17-29)26-33(51)32(23-28-13-9-8-10-14-28)44-38(53)36(42(4,5)6)50-22-21-47(40(50)56)27-34-43-24-30-15-11-12-20-49(30)34/h8-20,24,32-33,35-36,45,51H,21-23,25-27H2,1-7H3,(H,44,53)(H,46,52)(H,54,55)/t32-,33-,35+,36+/m0/s1
• InChIKey: XBYKBSNBVDOVKI-WKEQUWASSA-N
• XLogP: 4.30
• TPSA: 181.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	784.96
LogP ≤ 5	4.30
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 [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 68686472) is [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is COc1ccc(CN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N2CCN(Cc3ncc4ccccn34)C2=O)C(C)(C)C)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)cc1.

What is the InChIKey of [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is XBYKBSNBVDOVKI-WKEQUWASSA-N. The full InChI is InChI=1S/C42H56N8O7/c1-41(2,3)35(45-39(54)55)37(52)46-48(25-29-16-18-31(57-7)19-17-29)26-33(51)32(23-28-13-9-8-10-14-28)44-38(53)36(42(4,5)6)50-22-21-47(40(50)56)27-34-43-24-30-15-11-12-20-49(30)34/h8-20,24,32-33,35-36,45,51H,21-23,25-27H2,1-7H3,(H,44,53)(H,46,52)(H,54,55)/t32-,33-,35+,36+/m0/s1.

What are the key properties of [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 784.96 g/mol, XLogP of 4.30, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[3-(imidazo[1,5-a]pyridin-3-ylmethyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68686472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).