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

C19H32N4O4 — CID 59040911

IUPAC(2S,3R)-N-[(4R,9aS)-1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-(2-methylpropyl)-3-propylbutanediamide
SMILESCCC[C@@H](C(N)=O)[C@H](CC(C)C)C(=O)N[C@@H]1CNC(=O)[C@@H]2CCCN2C1=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)/t12-,13+,14-,15+/m1/s1
InChIKeyHBTDQKGLJGNJAU-BARDWOONSA-N
MW380.49 g/mol
LogP0.16
Rot. Bonds8

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

(2S,3R)-N-[(4R,9aS)-1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-(2-methylpropyl)-3-propylbutanediamide (PubChem CID 59040911) has the molecular formula C19H32N4O4 and a molecular weight of 380.49 g/mol. Its IUPAC name is (2S,3R)-N-[(4R,9aS)-1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-(2-methylpropyl)-3-propylbutanediamide.

Molecular Properties

Compound Name(2S,3R)-N-[(4R,9aS)-1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-(2-methylpropyl)-3-propylbutanediamide
PubChem CID59040911
Molecular FormulaC19H32N4O4
Molecular Weight380.49 g/mol
Exact Mass380.24
IUPAC Name(2S,3R)-N-[(4R,9aS)-1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-(2-methylpropyl)-3-propylbutanediamide
SMILESCCC[C@@H](C(N)=O)[C@H](CC(C)C)C(=O)N[C@@H]1CNC(=O)[C@@H]2CCCN2C1=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)/t12-,13+,14-,15+/m1/s1
InChIKeyHBTDQKGLJGNJAU-BARDWOONSA-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 (2S,3R)-N-[(4R,9aS)-1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-(2-methylpropyl)-3-propylbutanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(4R,9aS)-1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-(2-methylpropyl)-3-propylbutanediamide?
The IUPAC name of (2S,3R)-N-[(4R,9aS)-1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-(2-methylpropyl)-3-propylbutanediamide (CID 59040911) is (2S,3R)-N-[(4R,9aS)-1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-(2-methylpropyl)-3-propylbutanediamide.
What is the SMILES notation for (2S,3R)-N-[(4R,9aS)-1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-(2-methylpropyl)-3-propylbutanediamide?
The canonical SMILES for (2S,3R)-N-[(4R,9aS)-1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-(2-methylpropyl)-3-propylbutanediamide is CCC[C@@H](C(N)=O)[C@H](CC(C)C)C(=O)N[C@@H]1CNC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (2S,3R)-N-[(4R,9aS)-1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-(2-methylpropyl)-3-propylbutanediamide?
The InChIKey is HBTDQKGLJGNJAU-BARDWOONSA-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)/t12-,13+,14-,15+/m1/s1.
What are the key properties of (2S,3R)-N-[(4R,9aS)-1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-(2-methylpropyl)-3-propylbutanediamide?
(2S,3R)-N-[(4R,9aS)-1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-(2-methylpropyl)-3-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 (2S,3R)-N-[(4R,9aS)-1,5-dioxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-(2-methylpropyl)-3-propylbutanediamide is sourced from PubChem (CID 59040911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).