N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-N-cyclopropyl-3,3-dimethylbutanamide

C23H38N4O3 — CID 23740569

IUPACN-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-N-cyclopropyl-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N(C1CC1)C1CC(C(=O)N2CCCNCC2)N(C(=O)C2CC2)C1
InChIInChI=1S/C23H38N4O3/c1-23(2,3)14-20(28)27(17-7-8-17)18-13-19(26(15-18)21(29)16-5-6-16)22(30)25-11-4-9-24-10-12-25/h16-19,24H,4-15H2,1-3H3
InChIKeyYWTGEKLBDXKUIQ-UHFFFAOYSA-N
MW418.58 g/mol
LogP1.62
Rot. Bonds5

About N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-N-cyclopropyl-3,3-dimethylbutanamide

N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-N-cyclopropyl-3,3-dimethylbutanamide (PubChem CID 23740569) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-N-cyclopropyl-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-N-cyclopropyl-3,3-dimethylbutanamide
PubChem CID23740569
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC NameN-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-N-cyclopropyl-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N(C1CC1)C1CC(C(=O)N2CCCNCC2)N(C(=O)C2CC2)C1
InChIInChI=1S/C23H38N4O3/c1-23(2,3)14-20(28)27(17-7-8-17)18-13-19(26(15-18)21(29)16-5-6-16)22(30)25-11-4-9-24-10-12-25/h16-19,24H,4-15H2,1-3H3
InChIKeyYWTGEKLBDXKUIQ-UHFFFAOYSA-N
XLogP1.62
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-N-cyclopropyl-3,3-dimethylbutanamide?
The IUPAC name of N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-N-cyclopropyl-3,3-dimethylbutanamide (CID 23740569) is N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-N-cyclopropyl-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-N-cyclopropyl-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-N-cyclopropyl-3,3-dimethylbutanamide is CC(C)(C)CC(=O)N(C1CC1)C1CC(C(=O)N2CCCNCC2)N(C(=O)C2CC2)C1.
What is the InChIKey of N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-N-cyclopropyl-3,3-dimethylbutanamide?
The InChIKey is YWTGEKLBDXKUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-23(2,3)14-20(28)27(17-7-8-17)18-13-19(26(15-18)21(29)16-5-6-16)22(30)25-11-4-9-24-10-12-25/h16-19,24H,4-15H2,1-3H3.
What are the key properties of N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-N-cyclopropyl-3,3-dimethylbutanamide?
N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-N-cyclopropyl-3,3-dimethylbutanamide has a molecular weight of 418.58 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-N-cyclopropyl-3,3-dimethylbutanamide is sourced from PubChem (CID 23740569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).