N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide

C25H42N4O4 — CID 23766995

IUPACN-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide
SMILESCC(C)(C)CC(=O)N(CC1CCCO1)C1CC(C(=O)N2CCCNCC2)N(C(=O)C2CC2)C1
InChIInChI=1S/C25H42N4O4/c1-25(2,3)15-22(30)28(17-20-6-4-13-33-20)19-14-21(29(16-19)23(31)18-7-8-18)24(32)27-11-5-9-26-10-12-27/h18-21,26H,4-17H2,1-3H3
InChIKeyDSEFSXVVXFBAFX-UHFFFAOYSA-N
MW462.64 g/mol
LogP1.63
Rot. Bonds6

About N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide

N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 23766995) has the molecular formula C25H42N4O4 and a molecular weight of 462.64 g/mol. Its IUPAC name is N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound NameN-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide
PubChem CID23766995
Molecular FormulaC25H42N4O4
Molecular Weight462.64 g/mol
Exact Mass462.32
IUPAC NameN-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide
SMILESCC(C)(C)CC(=O)N(CC1CCCO1)C1CC(C(=O)N2CCCNCC2)N(C(=O)C2CC2)C1
InChIInChI=1S/C25H42N4O4/c1-25(2,3)15-22(30)28(17-20-6-4-13-33-20)19-14-21(29(16-19)23(31)18-7-8-18)24(32)27-11-5-9-26-10-12-27/h18-21,26H,4-17H2,1-3H3
InChIKeyDSEFSXVVXFBAFX-UHFFFAOYSA-N
XLogP1.63
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide (CID 23766995) is N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide is CC(C)(C)CC(=O)N(CC1CCCO1)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]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is DSEFSXVVXFBAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O4/c1-25(2,3)15-22(30)28(17-20-6-4-13-33-20)19-14-21(29(16-19)23(31)18-7-8-18)24(32)27-11-5-9-26-10-12-27/h18-21,26H,4-17H2,1-3H3.
What are the key properties of N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide?
N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 462.64 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 23766995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).