N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide

C30H47N5O3 — CID 23937986

About N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide

N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide (PubChem CID 23937986) has the molecular formula C30H47N5O3 and a molecular weight of 525.74 g/mol. Its IUPAC name is N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide
• PubChem CID: 23937986
• Molecular Formula: C30H47N5O3
• Molecular Weight: 525.74 g/mol
• Exact Mass: 525.37
• IUPAC Name: N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCCN(C(=O)C2CCCCC2)CC1
• InChI: InChI=1S/C30H47N5O3/c1-30(2,3)22-27(36)32-25-21-24(29(38)34-15-7-13-31-14-18-34)11-12-26(25)33-16-8-17-35(20-19-33)28(37)23-9-5-4-6-10-23/h11-12,21,23,31H,4-10,13-20,22H2,1-3H3,(H,32,36)
• InChIKey: YPVXSZJMVRKKDM-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.74
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide?

The IUPAC name of N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide (CID 23937986) is N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCCN(C(=O)C2CCCCC2)CC1.

What is the InChIKey of N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide?

The InChIKey is YPVXSZJMVRKKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N5O3/c1-30(2,3)22-27(36)32-25-21-24(29(38)34-15-7-13-31-14-18-34)11-12-26(25)33-16-8-17-35(20-19-33)28(37)23-9-5-4-6-10-23/h11-12,21,23,31H,4-10,13-20,22H2,1-3H3,(H,32,36).

What are the key properties of N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide?

N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide has a molecular weight of 525.74 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 23937986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).