tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate;(2S)-N,3,3-trimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide

C49H68N8O6 — CID 123776304

About tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate;(2S)-N,3,3-trimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide

tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate;(2S)-N,3,3-trimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide (PubChem CID 123776304) has the molecular formula C49H68N8O6 and a molecular weight of 865.13 g/mol. Its IUPAC name is tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate;(2S)-N,3,3-trimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide.

Molecular Properties

• Compound Name: tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate;(2S)-N,3,3-trimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide
• PubChem CID: 123776304
• Molecular Formula: C49H68N8O6
• Molecular Weight: 865.13 g/mol
• Exact Mass: 864.53
• IUPAC Name: tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate;(2S)-N,3,3-trimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide
• SMILES: CNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CN(C(=O)OC(C)(C)C)CCC2)C(C)(C)C.CNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CNCCC2)C(C)(C)C
• InChI: InChI=1S/C27H38N4O4.C22H30N4O2/c1-26(2,3)19(24(33)28-7)16-21(32)22-20-17-30(25(34)35-27(4,5)6)14-11-15-31(20)23(29-22)18-12-9-8-10-13-18;1-22(2,3)16(21(28)23-4)13-18(27)19-17-14-24-11-8-12-26(17)20(25-19)15-9-6-5-7-10-15/h8-10,12-13,19H,11,14-17H2,1-7H3,(H,28,33);5-7,9-10,16,24H,8,11-14H2,1-4H3,(H,23,28)/t19-;16-/m11/s1
• InChIKey: ZWMQZQGZBWZLIA-ZQICQDEWSA-N
• XLogP: 7.70
• TPSA: 169.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.13
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate;(2S)-N,3,3-trimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide?

The IUPAC name of tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate;(2S)-N,3,3-trimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide (CID 123776304) is tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate;(2S)-N,3,3-trimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide.

What is the SMILES notation for tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate;(2S)-N,3,3-trimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide?

The canonical SMILES for tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate;(2S)-N,3,3-trimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide is CNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CN(C(=O)OC(C)(C)C)CCC2)C(C)(C)C.CNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2)n2c1CNCCC2)C(C)(C)C.

What is the InChIKey of tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate;(2S)-N,3,3-trimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide?

The InChIKey is ZWMQZQGZBWZLIA-ZQICQDEWSA-N. The full InChI is InChI=1S/C27H38N4O4.C22H30N4O2/c1-26(2,3)19(24(33)28-7)16-21(32)22-20-17-30(25(34)35-27(4,5)6)14-11-15-31(20)23(29-22)18-12-9-8-10-13-18;1-22(2,3)16(21(28)23-4)13-18(27)19-17-14-24-11-8-12-26(17)20(25-19)15-9-6-5-7-10-15/h8-10,12-13,19H,11,14-17H2,1-7H3,(H,28,33);5-7,9-10,16,24H,8,11-14H2,1-4H3,(H,23,28)/t19-;16-/m11/s1.

What are the key properties of tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate;(2S)-N,3,3-trimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide?

tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate;(2S)-N,3,3-trimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide has a molecular weight of 865.13 g/mol, XLogP of 7.70, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[(3S)-4,4-dimethyl-3-(methylcarbamoyl)pentanoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate;(2S)-N,3,3-trimethyl-2-[2-oxo-2-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepin-1-yl)ethyl]butanamide is sourced from PubChem (CID 123776304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).