(2S,3R)-3-(cyclopentylmethyl)-N'-[6-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide

About (2S,3R)-3-(cyclopentylmethyl)-N'-[6-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide

(2S,3R)-3-(cyclopentylmethyl)-N'-[6-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide (PubChem CID 69061536) has the molecular formula C41H40F3N3O3 and a molecular weight of 679.78 g/mol. Its IUPAC name is (2S,3R)-3-(cyclopentylmethyl)-N'-[6-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name	(2S,3R)-3-(cyclopentylmethyl)-N'-[6-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide
PubChem CID	69061536
Molecular Formula	C41H40F3N3O3
Molecular Weight	679.78 g/mol
Exact Mass	679.30
IUPAC Name	(2S,3R)-3-(cyclopentylmethyl)-N'-[6-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide
SMILES	C=CC[C@H](C(N)=O)[C@@H](CC1CCCC1)C(=O)NC1C(=O)N(Cc2cccc(-c3ccc(C(F)(F)F)cc3)c2)c2ccccc2-c2ccccc21
InChI	InChI=1S/C41H40F3N3O3/c1-2-10-34(38(45)48)35(24-26-11-3-4-12-26)39(49)46-37-33-17-6-5-15-31(33)32-16-7-8-18-36(32)47(40(37)50)25-27-13-9-14-29(23-27)28-19-21-30(22-20-28)41(42,43)44/h2,5-9,13-23,26,34-35,37H,1,3-4,10-12,24-25H2,(H2,45,48)(H,46,49)/t34-,35+,37?/m0/s1
InChIKey	KNTBKIJMKCNZFV-MQANMCDVSA-N
XLogP	8.62
TPSA	92.50 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	11
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.78
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(cyclopentylmethyl)-N'-[6-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide?

The IUPAC name of (2S,3R)-3-(cyclopentylmethyl)-N'-[6-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide (CID 69061536) is (2S,3R)-3-(cyclopentylmethyl)-N'-[6-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide.

What is the SMILES notation for (2S,3R)-3-(cyclopentylmethyl)-N'-[6-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide?

The canonical SMILES for (2S,3R)-3-(cyclopentylmethyl)-N'-[6-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide is C=CC[C@H](C(N)=O)[C@@H](CC1CCCC1)C(=O)NC1C(=O)N(Cc2cccc(-c3ccc(C(F)(F)F)cc3)c2)c2ccccc2-c2ccccc21.

What is the InChIKey of (2S,3R)-3-(cyclopentylmethyl)-N'-[6-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide?

The InChIKey is KNTBKIJMKCNZFV-MQANMCDVSA-N. The full InChI is InChI=1S/C41H40F3N3O3/c1-2-10-34(38(45)48)35(24-26-11-3-4-12-26)39(49)46-37-33-17-6-5-15-31(33)32-16-7-8-18-36(32)47(40(37)50)25-27-13-9-14-29(23-27)28-19-21-30(22-20-28)41(42,43)44/h2,5-9,13-23,26,34-35,37H,1,3-4,10-12,24-25H2,(H2,45,48)(H,46,49)/t34-,35+,37?/m0/s1.

What are the key properties of (2S,3R)-3-(cyclopentylmethyl)-N'-[6-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide?

(2S,3R)-3-(cyclopentylmethyl)-N'-[6-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide has a molecular weight of 679.78 g/mol, XLogP of 8.62, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-(cyclopentylmethyl)-N'-[6-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide is sourced from PubChem (CID 69061536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).