3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-6-yl]butanamide

C31H40N6O4 — CID 22870085

IUPAC3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-6-yl]butanamide
SMILESCNC(=O)Nc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@@H](C)O)CCc3[nH]ccc32)cc1
InChIInChI=1S/C31H40N6O4/c1-20(38)18-34-31(2,3)17-28(39)35-26-14-13-25-27(15-16-33-25)37(29(26)40)19-21-9-11-22(12-10-21)23-7-5-6-8-24(23)36-30(41)32-4/h5-12,15-16,20,26,33-34,38H,13-14,17-19H2,1-4H3,(H,35,39)(H2,32,36,41)/t20-,26-/m1/s1
InChIKeyQIKHRKYSFFVBTI-FQRUVTKNSA-N
MW560.70 g/mol
LogP3.54
Rot. Bonds10

About 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-6-yl]butanamide

3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-6-yl]butanamide (PubChem CID 22870085) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-6-yl]butanamide.

Molecular Properties

Compound Name3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-6-yl]butanamide
PubChem CID22870085
Molecular FormulaC31H40N6O4
Molecular Weight560.70 g/mol
Exact Mass560.31
IUPAC Name3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-6-yl]butanamide
SMILESCNC(=O)Nc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@@H](C)O)CCc3[nH]ccc32)cc1
InChIInChI=1S/C31H40N6O4/c1-20(38)18-34-31(2,3)17-28(39)35-26-14-13-25-27(15-16-33-25)37(29(26)40)19-21-9-11-22(12-10-21)23-7-5-6-8-24(23)36-30(41)32-4/h5-12,15-16,20,26,33-34,38H,13-14,17-19H2,1-4H3,(H,35,39)(H2,32,36,41)/t20-,26-/m1/s1
InChIKeyQIKHRKYSFFVBTI-FQRUVTKNSA-N
XLogP3.54
TPSA138.59 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 53.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-6-yl]butanamide 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-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-6-yl]butanamide
CID 22870086
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
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
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
3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide
CID 22850204
3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[1-[[2-[2-(methylcarbamoylamino)phenyl]-1H-indol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 67823253
1-[2-[[(2R)-2-hydroxypropyl]amino]-2-methylpropyl]-3-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]urea
CID 54176649
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-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-oxazol-5-ylmethylamino)butanamide
CID 22854450
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-6-yl]butanamide?
The IUPAC name of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-6-yl]butanamide (CID 22870085) is 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-6-yl]butanamide.
What is the SMILES notation for 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-6-yl]butanamide?
The canonical SMILES for 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-6-yl]butanamide is CNC(=O)Nc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@@H](C)O)CCc3[nH]ccc32)cc1.
What is the InChIKey of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-6-yl]butanamide?
The InChIKey is QIKHRKYSFFVBTI-FQRUVTKNSA-N. The full InChI is InChI=1S/C31H40N6O4/c1-20(38)18-34-31(2,3)17-28(39)35-26-14-13-25-27(15-16-33-25)37(29(26)40)19-21-9-11-22(12-10-21)23-7-5-6-8-24(23)36-30(41)32-4/h5-12,15-16,20,26,33-34,38H,13-14,17-19H2,1-4H3,(H,35,39)(H2,32,36,41)/t20-,26-/m1/s1.
What are the key properties of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-6-yl]butanamide?
3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-6-yl]butanamide has a molecular weight of 560.70 g/mol, XLogP of 3.54, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-6-yl]butanamide is sourced from PubChem (CID 22870085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).