2-(cyclopropylmethyl)-N-[(3S)-5-(2,2-dimethylpropyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide

C26H39N3O3 — CID 68947715

About 2-(cyclopropylmethyl)-N-[(3S)-5-(2,2-dimethylpropyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide

2-(cyclopropylmethyl)-N-[(3S)-5-(2,2-dimethylpropyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide (PubChem CID 68947715) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-N-[(3S)-5-(2,2-dimethylpropyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide.

Molecular Properties

• Compound Name: 2-(cyclopropylmethyl)-N-[(3S)-5-(2,2-dimethylpropyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide
• PubChem CID: 68947715
• Molecular Formula: C26H39N3O3
• Molecular Weight: 441.62 g/mol
• Exact Mass: 441.30
• IUPAC Name: 2-(cyclopropylmethyl)-N-[(3S)-5-(2,2-dimethylpropyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide
• SMILES: CCCCC(O)C(CC1CC1)C(=O)N[C@H]1N=C(CC(C)(C)C)c2ccccc2N(C)C1=O
• InChI: InChI=1S/C26H39N3O3/c1-6-7-12-22(30)19(15-17-13-14-17)24(31)28-23-25(32)29(5)21-11-9-8-10-18(21)20(27-23)16-26(2,3)4/h8-11,17,19,22-23,30H,6-7,12-16H2,1-5H3,(H,28,31)/t19?,22?,23-/m1/s1
• InChIKey: RSMJNQFSSABXAP-ZUEZHPSSSA-N
• XLogP: 4.30
• TPSA: 82.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.62
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-N-[(3S)-5-(2,2-dimethylpropyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide?

The IUPAC name of 2-(cyclopropylmethyl)-N-[(3S)-5-(2,2-dimethylpropyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide (CID 68947715) is 2-(cyclopropylmethyl)-N-[(3S)-5-(2,2-dimethylpropyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide.

What is the SMILES notation for 2-(cyclopropylmethyl)-N-[(3S)-5-(2,2-dimethylpropyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide?

The canonical SMILES for 2-(cyclopropylmethyl)-N-[(3S)-5-(2,2-dimethylpropyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide is CCCCC(O)C(CC1CC1)C(=O)N[C@H]1N=C(CC(C)(C)C)c2ccccc2N(C)C1=O.

What is the InChIKey of 2-(cyclopropylmethyl)-N-[(3S)-5-(2,2-dimethylpropyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide?

The InChIKey is RSMJNQFSSABXAP-ZUEZHPSSSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-6-7-12-22(30)19(15-17-13-14-17)24(31)28-23-25(32)29(5)21-11-9-8-10-18(21)20(27-23)16-26(2,3)4/h8-11,17,19,22-23,30H,6-7,12-16H2,1-5H3,(H,28,31)/t19?,22?,23-/m1/s1.

What are the key properties of 2-(cyclopropylmethyl)-N-[(3S)-5-(2,2-dimethylpropyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide?

2-(cyclopropylmethyl)-N-[(3S)-5-(2,2-dimethylpropyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide has a molecular weight of 441.62 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethyl)-N-[(3S)-5-(2,2-dimethylpropyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide is sourced from PubChem (CID 68947715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).