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

C32H36F3N5O4 — CID 22877258

IUPAC2-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
SMILESCC(C)(N)C(=O)N[C@@H]1CCc2cc(C(F)(F)F)ccc2N(Cc2ccc(-c3ccccc3CNC(=O)NCCO)cc2)C1=O
InChIInChI=1S/C32H36F3N5O4/c1-31(2,36)29(43)39-26-13-11-22-17-24(32(33,34)35)12-14-27(22)40(28(26)42)19-20-7-9-21(10-8-20)25-6-4-3-5-23(25)18-38-30(44)37-15-16-41/h3-10,12,14,17,26,41H,11,13,15-16,18-19,36H2,1-2H3,(H,39,43)(H2,37,38,44)/t26-/m1/s1
InChIKeyRRPPDHKWZPWWBV-AREMUKBSSA-N
MW611.67 g/mol
LogP3.87
Rot. Bonds9

About 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

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 (PubChem CID 22877258) has the molecular formula C32H36F3N5O4 and a molecular weight of 611.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID22877258
Molecular FormulaC32H36F3N5O4
Molecular Weight611.67 g/mol
Exact Mass611.27
IUPAC Name2-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
SMILESCC(C)(N)C(=O)N[C@@H]1CCc2cc(C(F)(F)F)ccc2N(Cc2ccc(-c3ccccc3CNC(=O)NCCO)cc2)C1=O
InChIInChI=1S/C32H36F3N5O4/c1-31(2,36)29(43)39-26-13-11-22-17-24(32(33,34)35)12-14-27(22)40(28(26)42)19-20-7-9-21(10-8-20)25-6-4-3-5-23(25)18-38-30(44)37-15-16-41/h3-10,12,14,17,26,41H,11,13,15-16,18-19,36H2,1-2H3,(H,39,43)(H2,37,38,44)/t26-/m1/s1
InChIKeyRRPPDHKWZPWWBV-AREMUKBSSA-N
XLogP3.87
TPSA136.79 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.67
LogP ≤ 53.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
CID 22877250
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-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 70190769
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
3-amino-N-[(3R)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]-3-methylbutanamide
CID 20641383
2-amino-2-methyl-N-[(7R)-9-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]propanamide
CID 22870059
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
3-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 22877311
N-[(3R)-7-methoxy-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 70191720
N-[(3R)-1-[[4-[2-[(cyclopropylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 70189362
ethyl 2-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 67552799

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(N)C(=O)N[C@@H]1CCc2cc(C(F)(F)F)ccc2N(Cc2ccc(-c3ccccc3CNC(=O)NCCO)cc2)C1=O.
What is the InChIKey of 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?
The InChIKey is RRPPDHKWZPWWBV-AREMUKBSSA-N. The full InChI is InChI=1S/C32H36F3N5O4/c1-31(2,36)29(43)39-26-13-11-22-17-24(32(33,34)35)12-14-27(22)40(28(26)42)19-20-7-9-21(10-8-20)25-6-4-3-5-23(25)18-38-30(44)37-15-16-41/h3-10,12,14,17,26,41H,11,13,15-16,18-19,36H2,1-2H3,(H,39,43)(H2,37,38,44)/t26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 611.67 g/mol, XLogP of 3.87, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22877258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).