N'-(1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl)-3-(2-methylpropyl)-2-propylbutanediamide

C19H32N4O4 — CID 22972781

IUPACN'-(1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl)-3-(2-methylpropyl)-2-propylbutanediamide
SMILESCCCC(C(N)=O)C(CC(C)C)C(=O)NC1CNC(=O)C2CCCN2C1=O
InChIInChI=1S/C19H32N4O4/c1-4-6-12(16(20)24)13(9-11(2)3)17(25)22-14-10-21-18(26)15-7-5-8-23(15)19(14)27/h11-15H,4-10H2,1-3H3,(H2,20,24)(H,21,26)(H,22,25)
InChIKeyHBTDQKGLJGNJAU-UHFFFAOYSA-N
MW380.49 g/mol
LogP0.16
Rot. Bonds8

About N'-(1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl)-3-(2-methylpropyl)-2-propylbutanediamide

N'-(1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl)-3-(2-methylpropyl)-2-propylbutanediamide (PubChem CID 22972781) has the molecular formula C19H32N4O4 and a molecular weight of 380.49 g/mol. Its IUPAC name is N'-(1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl)-3-(2-methylpropyl)-2-propylbutanediamide.

Molecular Properties

Compound NameN'-(1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl)-3-(2-methylpropyl)-2-propylbutanediamide
PubChem CID22972781
Molecular FormulaC19H32N4O4
Molecular Weight380.49 g/mol
Exact Mass380.24
IUPAC NameN'-(1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl)-3-(2-methylpropyl)-2-propylbutanediamide
SMILESCCCC(C(N)=O)C(CC(C)C)C(=O)NC1CNC(=O)C2CCCN2C1=O
InChIInChI=1S/C19H32N4O4/c1-4-6-12(16(20)24)13(9-11(2)3)17(25)22-14-10-21-18(26)15-7-5-8-23(15)19(14)27/h11-15H,4-10H2,1-3H3,(H2,20,24)(H,21,26)(H,22,25)
InChIKeyHBTDQKGLJGNJAU-UHFFFAOYSA-N
XLogP0.16
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N'-(1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl)-3-(2-methylpropyl)-2-propylbutanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-(1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl)-3-(2-methylpropyl)-2-propylbutanediamide?
The IUPAC name of N'-(1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl)-3-(2-methylpropyl)-2-propylbutanediamide (CID 22972781) is N'-(1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl)-3-(2-methylpropyl)-2-propylbutanediamide.
What is the SMILES notation for N'-(1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl)-3-(2-methylpropyl)-2-propylbutanediamide?
The canonical SMILES for N'-(1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl)-3-(2-methylpropyl)-2-propylbutanediamide is CCCC(C(N)=O)C(CC(C)C)C(=O)NC1CNC(=O)C2CCCN2C1=O.
What is the InChIKey of N'-(1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl)-3-(2-methylpropyl)-2-propylbutanediamide?
The InChIKey is HBTDQKGLJGNJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O4/c1-4-6-12(16(20)24)13(9-11(2)3)17(25)22-14-10-21-18(26)15-7-5-8-23(15)19(14)27/h11-15H,4-10H2,1-3H3,(H2,20,24)(H,21,26)(H,22,25).
What are the key properties of N'-(1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl)-3-(2-methylpropyl)-2-propylbutanediamide?
N'-(1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl)-3-(2-methylpropyl)-2-propylbutanediamide has a molecular weight of 380.49 g/mol, XLogP of 0.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl)-3-(2-methylpropyl)-2-propylbutanediamide is sourced from PubChem (CID 22972781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).