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

C32H36N2O3 — CID 154430918

IUPAC(2R,3S)-N-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-2-(cyclopropylmethyl)-3-hydroxyheptanamide
SMILESCCCC[C@H](O)[C@@H](CC1CC1)C(=O)NC1C(=O)N(Cc2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C32H36N2O3/c1-2-3-17-29(35)27(20-22-18-19-22)31(36)33-30-26-15-8-7-13-24(26)25-14-9-10-16-28(25)34(32(30)37)21-23-11-5-4-6-12-23/h4-16,22,27,29-30,35H,2-3,17-21H2,1H3,(H,33,36)/t27-,29+,30?/m1/s1
InChIKeyHMNLWWNOFLRCSO-XYKBFVPCSA-N
MW496.65 g/mol
LogP6.03
Rot. Bonds10

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

(2R,3S)-N-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-2-(cyclopropylmethyl)-3-hydroxyheptanamide (PubChem CID 154430918) has the molecular formula C32H36N2O3 and a molecular weight of 496.65 g/mol. Its IUPAC name is (2R,3S)-N-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-2-(cyclopropylmethyl)-3-hydroxyheptanamide.

Molecular Properties

Compound Name(2R,3S)-N-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-2-(cyclopropylmethyl)-3-hydroxyheptanamide
PubChem CID154430918
Molecular FormulaC32H36N2O3
Molecular Weight496.65 g/mol
Exact Mass496.27
IUPAC Name(2R,3S)-N-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-2-(cyclopropylmethyl)-3-hydroxyheptanamide
SMILESCCCC[C@H](O)[C@@H](CC1CC1)C(=O)NC1C(=O)N(Cc2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C32H36N2O3/c1-2-3-17-29(35)27(20-22-18-19-22)31(36)33-30-26-15-8-7-13-24(26)25-14-9-10-16-28(25)34(32(30)37)21-23-11-5-4-6-12-23/h4-16,22,27,29-30,35H,2-3,17-21H2,1H3,(H,33,36)/t27-,29+,30?/m1/s1
InChIKeyHMNLWWNOFLRCSO-XYKBFVPCSA-N
XLogP6.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
The IUPAC name of (2R,3S)-N-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-2-(cyclopropylmethyl)-3-hydroxyheptanamide (CID 154430918) is (2R,3S)-N-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-2-(cyclopropylmethyl)-3-hydroxyheptanamide.
What is the SMILES notation for (2R,3S)-N-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
The canonical SMILES for (2R,3S)-N-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-2-(cyclopropylmethyl)-3-hydroxyheptanamide is CCCC[C@H](O)[C@@H](CC1CC1)C(=O)NC1C(=O)N(Cc2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of (2R,3S)-N-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
The InChIKey is HMNLWWNOFLRCSO-XYKBFVPCSA-N. The full InChI is InChI=1S/C32H36N2O3/c1-2-3-17-29(35)27(20-22-18-19-22)31(36)33-30-26-15-8-7-13-24(26)25-14-9-10-16-28(25)34(32(30)37)21-23-11-5-4-6-12-23/h4-16,22,27,29-30,35H,2-3,17-21H2,1H3,(H,33,36)/t27-,29+,30?/m1/s1.
What are the key properties of (2R,3S)-N-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
(2R,3S)-N-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-2-(cyclopropylmethyl)-3-hydroxyheptanamide has a molecular weight of 496.65 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-(5-benzyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)-2-(cyclopropylmethyl)-3-hydroxyheptanamide is sourced from PubChem (CID 154430918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).