N-ethyl-2-[4-[[6-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl]methyl]phenyl]benzamide

C32H40N4O4S — CID 67723679

IUPACN-ethyl-2-[4-[[6-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl]methyl]phenyl]benzamide
SMILESCCNC(=O)c1ccccc1-c1ccc(CN2C(=O)C(NC(=O)CC(C)(C)NC[C@@H](C)O)CCc3sccc32)cc1
InChIInChI=1S/C32H40N4O4S/c1-5-33-30(39)25-9-7-6-8-24(25)23-12-10-22(11-13-23)20-36-27-16-17-41-28(27)15-14-26(31(36)40)35-29(38)18-32(3,4)34-19-21(2)37/h6-13,16-17,21,26,34,37H,5,14-15,18-20H2,1-4H3,(H,33,39)(H,35,38)/t21-,26?/m1/s1
InChIKeyPVJOBCWIMSHFID-OSMGYRLQSA-N
MW576.76 g/mol
LogP4.27
Rot. Bonds11

About N-ethyl-2-[4-[[6-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl]methyl]phenyl]benzamide

N-ethyl-2-[4-[[6-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl]methyl]phenyl]benzamide (PubChem CID 67723679) has the molecular formula C32H40N4O4S and a molecular weight of 576.76 g/mol. Its IUPAC name is N-ethyl-2-[4-[[6-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-ethyl-2-[4-[[6-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl]methyl]phenyl]benzamide
PubChem CID67723679
Molecular FormulaC32H40N4O4S
Molecular Weight576.76 g/mol
Exact Mass576.28
IUPAC NameN-ethyl-2-[4-[[6-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl]methyl]phenyl]benzamide
SMILESCCNC(=O)c1ccccc1-c1ccc(CN2C(=O)C(NC(=O)CC(C)(C)NC[C@@H](C)O)CCc3sccc32)cc1
InChIInChI=1S/C32H40N4O4S/c1-5-33-30(39)25-9-7-6-8-24(25)23-12-10-22(11-13-23)20-36-27-16-17-41-28(27)15-14-26(31(36)40)35-29(38)18-32(3,4)34-19-21(2)37/h6-13,16-17,21,26,34,37H,5,14-15,18-20H2,1-4H3,(H,33,39)(H,35,38)/t21-,26?/m1/s1
InChIKeyPVJOBCWIMSHFID-OSMGYRLQSA-N
XLogP4.27
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.76
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-ethyl-2-[4-[[6-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl]methyl]phenyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[[(6R)-6-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide
CID 22870096
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-ethyl-2-[4-[[3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
CID 22851817
3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-6-yl]butanamide
CID 22870077
2-[4-[[6-[(3-amino-3-methylbutanoyl)amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide
CID 19067076
2-[4-[[(6R)-6-[(3-amino-3-methylbutanoyl)amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide
CID 22870098
2-[3-bromo-5-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1H-indol-2-yl]-N-ethylbenzamide
CID 22883261
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
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
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
benzyl 4-[[2-[4-[[(3R)-3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]butanoate
CID 54199965
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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[[6-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl]methyl]phenyl]benzamide?
The IUPAC name of N-ethyl-2-[4-[[6-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl]methyl]phenyl]benzamide (CID 67723679) is N-ethyl-2-[4-[[6-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl]methyl]phenyl]benzamide.
What is the SMILES notation for N-ethyl-2-[4-[[6-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl]methyl]phenyl]benzamide?
The canonical SMILES for N-ethyl-2-[4-[[6-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl]methyl]phenyl]benzamide is CCNC(=O)c1ccccc1-c1ccc(CN2C(=O)C(NC(=O)CC(C)(C)NC[C@@H](C)O)CCc3sccc32)cc1.
What is the InChIKey of N-ethyl-2-[4-[[6-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl]methyl]phenyl]benzamide?
The InChIKey is PVJOBCWIMSHFID-OSMGYRLQSA-N. The full InChI is InChI=1S/C32H40N4O4S/c1-5-33-30(39)25-9-7-6-8-24(25)23-12-10-22(11-13-23)20-36-27-16-17-41-28(27)15-14-26(31(36)40)35-29(38)18-32(3,4)34-19-21(2)37/h6-13,16-17,21,26,34,37H,5,14-15,18-20H2,1-4H3,(H,33,39)(H,35,38)/t21-,26?/m1/s1.
What are the key properties of N-ethyl-2-[4-[[6-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl]methyl]phenyl]benzamide?
N-ethyl-2-[4-[[6-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl]methyl]phenyl]benzamide has a molecular weight of 576.76 g/mol, XLogP of 4.27, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[[6-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 67723679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).