N-[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide

C38H42N4O6S — CID 22854745

IUPACN-[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide
SMILESC[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)c3ccccc3)cc2)C1=O
InChIInChI=1S/C38H42N4O6S/c1-26(43)24-39-38(2,3)23-35(44)40-32-22-21-29-11-7-9-15-33(29)42(37(32)46)25-27-17-19-28(20-18-27)31-14-8-10-16-34(31)49(47,48)41-36(45)30-12-5-4-6-13-30/h4-20,26,32,39,43H,21-25H2,1-3H3,(H,40,44)(H,41,45)/t26-,32-/m1/s1
InChIKeyDNLKDZMYSDBYAN-HVIPQOSHSA-N
MW682.84 g/mol
LogP4.58
Rot. Bonds12

About N-[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide

N-[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide (PubChem CID 22854745) has the molecular formula C38H42N4O6S and a molecular weight of 682.84 g/mol. Its IUPAC name is N-[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide
PubChem CID22854745
Molecular FormulaC38H42N4O6S
Molecular Weight682.84 g/mol
Exact Mass682.28
IUPAC NameN-[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide
SMILESC[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)c3ccccc3)cc2)C1=O
InChIInChI=1S/C38H42N4O6S/c1-26(43)24-39-38(2,3)23-35(44)40-32-22-21-29-11-7-9-15-33(29)42(37(32)46)25-27-17-19-28(20-18-27)31-14-8-10-16-34(31)49(47,48)41-36(45)30-12-5-4-6-13-30/h4-20,26,32,39,43H,21-25H2,1-3H3,(H,40,44)(H,41,45)/t26-,32-/m1/s1
InChIKeyDNLKDZMYSDBYAN-HVIPQOSHSA-N
XLogP4.58
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.84
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 15293949
N-[(3R)-1-[[4-[2-(carbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22850171
3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 22854784
N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide;N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide;N-[[2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
CID 88508342
5-[[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]pentanoic acid
CID 10627940
N-[(3R)-1-[[4-[2-(ethylsulfamoyl)phenyl]phenyl]methyl]-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22854753
N-[(3R)-1-[[4-[2-(4,5-dihydro-1,3-oxazol-2-ylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22867881
3-amino-3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 15293947
3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 15293945
3-[[(2R)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 18651344
methyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate
CID 22877303
3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2S,3S)-2,3,4-trihydroxybutyl]amino]butanamide
CID 18651432

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide?
The IUPAC name of N-[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide (CID 22854745) is N-[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide.
What is the SMILES notation for N-[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide?
The canonical SMILES for N-[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide is C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)c3ccccc3)cc2)C1=O.
What is the InChIKey of N-[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide?
The InChIKey is DNLKDZMYSDBYAN-HVIPQOSHSA-N. The full InChI is InChI=1S/C38H42N4O6S/c1-26(43)24-39-38(2,3)23-35(44)40-32-22-21-29-11-7-9-15-33(29)42(37(32)46)25-27-17-19-28(20-18-27)31-14-8-10-16-34(31)49(47,48)41-36(45)30-12-5-4-6-13-30/h4-20,26,32,39,43H,21-25H2,1-3H3,(H,40,44)(H,41,45)/t26-,32-/m1/s1.
What are the key properties of N-[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide?
N-[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide has a molecular weight of 682.84 g/mol, XLogP of 4.58, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide is sourced from PubChem (CID 22854745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).