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

C30H32F3N5O3 — CID 22877250

IUPAC2-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
SMILESCC(C)(N)C(=O)N[C@@H]1CCc2cc(C(F)(F)F)ccc2N(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O
InChIInChI=1S/C30H32F3N5O3/c1-29(2,35)27(40)37-24-13-11-20-15-22(30(31,32)33)12-14-25(20)38(26(24)39)17-18-7-9-19(10-8-18)23-6-4-3-5-21(23)16-36-28(34)41/h3-10,12,14-15,24H,11,13,16-17,35H2,1-2H3,(H,37,40)(H3,34,36,41)/t24-/m1/s1
InChIKeyYLQOOAPYTNRSSC-XMMPIXPASA-N
MW567.61 g/mol
LogP4.24
Rot. Bonds7

About 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

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 (PubChem CID 22877250) has the molecular formula C30H32F3N5O3 and a molecular weight of 567.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID22877250
Molecular FormulaC30H32F3N5O3
Molecular Weight567.61 g/mol
Exact Mass567.25
IUPAC Name2-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
SMILESCC(C)(N)C(=O)N[C@@H]1CCc2cc(C(F)(F)F)ccc2N(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O
InChIInChI=1S/C30H32F3N5O3/c1-29(2,35)27(40)37-24-13-11-20-15-22(30(31,32)33)12-14-25(20)38(26(24)39)17-18-7-9-19(10-8-18)23-6-4-3-5-21(23)16-36-28(34)41/h3-10,12,14-15,24H,11,13,16-17,35H2,1-2H3,(H,37,40)(H3,34,36,41)/t24-/m1/s1
InChIKeyYLQOOAPYTNRSSC-XMMPIXPASA-N
XLogP4.24
TPSA130.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.61
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 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 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-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
CID 22877258
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
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
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
2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-methoxy-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide
CID 22877331
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
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
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
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
benzyl N-methyl-N-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]carbamate
CID 22877432

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(N)C(=O)N[C@@H]1CCc2cc(C(F)(F)F)ccc2N(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O.
What is the InChIKey of 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?
The InChIKey is YLQOOAPYTNRSSC-XMMPIXPASA-N. The full InChI is InChI=1S/C30H32F3N5O3/c1-29(2,35)27(40)37-24-13-11-20-15-22(30(31,32)33)12-14-25(20)38(26(24)39)17-18-7-9-19(10-8-18)23-6-4-3-5-21(23)16-36-28(34)41/h3-10,12,14-15,24H,11,13,16-17,35H2,1-2H3,(H,37,40)(H3,34,36,41)/t24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 567.61 g/mol, XLogP of 4.24, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22877250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).