[(2S)-1-[2-(3,3-dimethylbutyl)-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C40H60N8O6 — CID 68687771

About [(2S)-1-[2-(3,3-dimethylbutyl)-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[2-(3,3-dimethylbutyl)-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68687771) has the molecular formula C40H60N8O6 and a molecular weight of 748.97 g/mol. Its IUPAC name is [(2S)-1-[2-(3,3-dimethylbutyl)-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[2-(3,3-dimethylbutyl)-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 68687771
• Molecular Formula: C40H60N8O6
• Molecular Weight: 748.97 g/mol
• Exact Mass: 748.46
• IUPAC Name: [(2S)-1-[2-(3,3-dimethylbutyl)-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CC(C)(C)CCN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ncc3ccccn23)C1=O)C(C)(C)C)NC(=O)[C@@H](NC(=O)O)C(C)(C)C
• InChI: InChI=1S/C40H60N8O6/c1-38(2,3)18-20-46(44-34(50)32(39(4,5)6)43-36(52)53)25-30(49)29(23-27-15-11-10-12-16-27)42-35(51)33(40(7,8)9)48-22-21-45(37(48)54)26-31-41-24-28-17-13-14-19-47(28)31/h10-17,19,24,29-30,32-33,43,49H,18,20-23,25-26H2,1-9H3,(H,42,51)(H,44,50)(H,52,53)/t29-,30-,32+,33+/m0/s1
• InChIKey: DNOFVCXJWPZZEM-WIPDNJRWSA-N
• XLogP: 4.53
• TPSA: 171.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.97
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-(3,3-dimethylbutyl)-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[2-(3,3-dimethylbutyl)-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 68687771) is [(2S)-1-[2-(3,3-dimethylbutyl)-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[2-(3,3-dimethylbutyl)-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[2-(3,3-dimethylbutyl)-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CC(C)(C)CCN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ncc3ccccn23)C1=O)C(C)(C)C)NC(=O)[C@@H](NC(=O)O)C(C)(C)C.

What is the InChIKey of [(2S)-1-[2-(3,3-dimethylbutyl)-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is DNOFVCXJWPZZEM-WIPDNJRWSA-N. The full InChI is InChI=1S/C40H60N8O6/c1-38(2,3)18-20-46(44-34(50)32(39(4,5)6)43-36(52)53)25-30(49)29(23-27-15-11-10-12-16-27)42-35(51)33(40(7,8)9)48-22-21-45(37(48)54)26-31-41-24-28-17-13-14-19-47(28)31/h10-17,19,24,29-30,32-33,43,49H,18,20-23,25-26H2,1-9H3,(H,42,51)(H,44,50)(H,52,53)/t29-,30-,32+,33+/m0/s1.

What are the key properties of [(2S)-1-[2-(3,3-dimethylbutyl)-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[2-(3,3-dimethylbutyl)-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 748.97 g/mol, XLogP of 4.53, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-(3,3-dimethylbutyl)-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]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68687771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).