2-[4-[[(3R)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide

C35H35F3N4O4 — CID 67780273

IUPAC2-[4-[[(3R)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
SMILESCC(C)(CC(=O)N[C@@H]1CCc2cc(C(F)(F)F)ccc2N(Cc2ccc(-c3ccccc3C(N)=O)cc2)C1=O)NCc1ccco1
InChIInChI=1S/C35H35F3N4O4/c1-34(2,40-20-26-6-5-17-46-26)19-31(43)41-29-15-13-24-18-25(35(36,37)38)14-16-30(24)42(33(29)45)21-22-9-11-23(12-10-22)27-7-3-4-8-28(27)32(39)44/h3-12,14,16-18,29,40H,13,15,19-21H2,1-2H3,(H2,39,44)(H,41,43)/t29-/m1/s1
InChIKeyNPQFIRJFDWDASP-GDLZYMKVSA-N
MW632.68 g/mol
LogP5.99
Rot. Bonds10

About 2-[4-[[(3R)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide

2-[4-[[(3R)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide (PubChem CID 67780273) has the molecular formula C35H35F3N4O4 and a molecular weight of 632.68 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound Name2-[4-[[(3R)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
PubChem CID67780273
Molecular FormulaC35H35F3N4O4
Molecular Weight632.68 g/mol
Exact Mass632.26
IUPAC Name2-[4-[[(3R)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
SMILESCC(C)(CC(=O)N[C@@H]1CCc2cc(C(F)(F)F)ccc2N(Cc2ccc(-c3ccccc3C(N)=O)cc2)C1=O)NCc1ccco1
InChIInChI=1S/C35H35F3N4O4/c1-34(2,40-20-26-6-5-17-46-26)19-31(43)41-29-15-13-24-18-25(35(36,37)38)14-16-30(24)42(33(29)45)21-22-9-11-23(12-10-22)27-7-3-4-8-28(27)32(39)44/h3-12,14,16-18,29,40H,13,15,19-21H2,1-2H3,(H2,39,44)(H,41,43)/t29-/m1/s1
InChIKeyNPQFIRJFDWDASP-GDLZYMKVSA-N
XLogP5.99
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.68
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(3R)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide with MolForge

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Related Compounds

3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 22854396
N-[(3R)-1-[[4-[2-(2-amino-2-oxoethyl)phenyl]phenyl]methyl]-7-fluoro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(furan-2-ylmethylamino)-3-methylbutanamide
CID 139715717
3-(furan-2-ylmethylamino)-3-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 22854400
3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 22854394
2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
CID 15234114
N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 70191455
tert-butyl N-[4-[[1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 19025556
2-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
CID 22877250
N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 70190769
2-amino-2-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 22877263
2-amino-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
CID 22877258
methyl N-[2-[4-[[(3S)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]methyl]phenyl]phenyl]carbamate
CID 22854460

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide?
The IUPAC name of 2-[4-[[(3R)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide (CID 67780273) is 2-[4-[[(3R)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide.
What is the SMILES notation for 2-[4-[[(3R)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide?
The canonical SMILES for 2-[4-[[(3R)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide is CC(C)(CC(=O)N[C@@H]1CCc2cc(C(F)(F)F)ccc2N(Cc2ccc(-c3ccccc3C(N)=O)cc2)C1=O)NCc1ccco1.
What is the InChIKey of 2-[4-[[(3R)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide?
The InChIKey is NPQFIRJFDWDASP-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H35F3N4O4/c1-34(2,40-20-26-6-5-17-46-26)19-31(43)41-29-15-13-24-18-25(35(36,37)38)14-16-30(24)42(33(29)45)21-22-9-11-23(12-10-22)27-7-3-4-8-28(27)32(39)44/h3-12,14,16-18,29,40H,13,15,19-21H2,1-2H3,(H2,39,44)(H,41,43)/t29-/m1/s1.
What are the key properties of 2-[4-[[(3R)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide?
2-[4-[[(3R)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide has a molecular weight of 632.68 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-3-[[3-(furan-2-ylmethylamino)-3-methylbutanoyl]amino]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 67780273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).