(2S,3R)-N'-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-3-(2-methylpropyl)-2-propylbutanediamide

C32H37N3O3 — CID 69058751

IUPAC(2S,3R)-N'-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-3-(2-methylpropyl)-2-propylbutanediamide
SMILESCCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1C(=O)N(Cc2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C32H37N3O3/c1-4-12-26(30(33)36)27(19-21(2)3)31(37)34-29-25-17-9-8-15-23(25)24-16-10-11-18-28(24)35(32(29)38)20-22-13-6-5-7-14-22/h5-11,13-18,21,26-27,29H,4,12,19-20H2,1-3H3,(H2,33,36)(H,34,37)/t26-,27+,29?/m0/s1
InChIKeyWNNSYZLSNLLUMG-ZDCXKQOISA-N
MW511.67 g/mol
LogP5.62
Rot. Bonds10

About (2S,3R)-N'-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-3-(2-methylpropyl)-2-propylbutanediamide

(2S,3R)-N'-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-3-(2-methylpropyl)-2-propylbutanediamide (PubChem CID 69058751) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is (2S,3R)-N'-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-3-(2-methylpropyl)-2-propylbutanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-3-(2-methylpropyl)-2-propylbutanediamide
PubChem CID69058751
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC Name(2S,3R)-N'-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-3-(2-methylpropyl)-2-propylbutanediamide
SMILESCCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1C(=O)N(Cc2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C32H37N3O3/c1-4-12-26(30(33)36)27(19-21(2)3)31(37)34-29-25-17-9-8-15-23(25)24-16-10-11-18-28(24)35(32(29)38)20-22-13-6-5-7-14-22/h5-11,13-18,21,26-27,29H,4,12,19-20H2,1-3H3,(H2,33,36)(H,34,37)/t26-,27+,29?/m0/s1
InChIKeyWNNSYZLSNLLUMG-ZDCXKQOISA-N
XLogP5.62
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N'-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-3-(2-methylpropyl)-2-propylbutanediamide?
The IUPAC name of (2S,3R)-N'-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-3-(2-methylpropyl)-2-propylbutanediamide (CID 69058751) is (2S,3R)-N'-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-3-(2-methylpropyl)-2-propylbutanediamide.
What is the SMILES notation for (2S,3R)-N'-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-3-(2-methylpropyl)-2-propylbutanediamide?
The canonical SMILES for (2S,3R)-N'-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-3-(2-methylpropyl)-2-propylbutanediamide is CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1C(=O)N(Cc2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,3R)-N'-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-3-(2-methylpropyl)-2-propylbutanediamide?
The InChIKey is WNNSYZLSNLLUMG-ZDCXKQOISA-N. The full InChI is InChI=1S/C32H37N3O3/c1-4-12-26(30(33)36)27(19-21(2)3)31(37)34-29-25-17-9-8-15-23(25)24-16-10-11-18-28(24)35(32(29)38)20-22-13-6-5-7-14-22/h5-11,13-18,21,26-27,29H,4,12,19-20H2,1-3H3,(H2,33,36)(H,34,37)/t26-,27+,29?/m0/s1.
What are the key properties of (2S,3R)-N'-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-3-(2-methylpropyl)-2-propylbutanediamide?
(2S,3R)-N'-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-3-(2-methylpropyl)-2-propylbutanediamide has a molecular weight of 511.67 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N'-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-3-(2-methylpropyl)-2-propylbutanediamide is sourced from PubChem (CID 69058751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).