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

C31H40N6O5 — CID 22870086

IUPAC3-[[(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
SMILESCNC(=O)Nc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@H](O)CO)CCc3[nH]ccc32)cc1
InChIInChI=1S/C31H40N6O5/c1-31(2,34-17-22(39)19-38)16-28(40)35-26-13-12-25-27(14-15-33-25)37(29(26)41)18-20-8-10-21(11-9-20)23-6-4-5-7-24(23)36-30(42)32-3/h4-11,14-15,22,26,33-34,38-39H,12-13,16-19H2,1-3H3,(H,35,40)(H2,32,36,42)/t22-,26+/m0/s1
InChIKeyYJMZWWFMGHPIBH-BKMJKUGQSA-N
MW576.70 g/mol
LogP2.51
Rot. Bonds11

About 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

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 (PubChem CID 22870086) has the molecular formula C31H40N6O5 and a molecular weight of 576.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID22870086
Molecular FormulaC31H40N6O5
Molecular Weight576.70 g/mol
Exact Mass576.31
IUPAC Name3-[[(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
SMILESCNC(=O)Nc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@H](O)CO)CCc3[nH]ccc32)cc1
InChIInChI=1S/C31H40N6O5/c1-31(2,34-17-22(39)19-38)16-28(40)35-26-13-12-25-27(14-15-33-25)37(29(26)41)18-20-8-10-21(11-9-20)23-6-4-5-7-24(23)36-30(42)32-3/h4-11,14-15,22,26,33-34,38-39H,12-13,16-19H2,1-3H3,(H,35,40)(H2,32,36,42)/t22-,26+/m0/s1
InChIKeyYJMZWWFMGHPIBH-BKMJKUGQSA-N
XLogP2.51
TPSA158.82 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 52.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-[[(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
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
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-[[(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
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
3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3R)-7-fluoro-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 22867917

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)Nc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@H](O)CO)CCc3[nH]ccc32)cc1.
What is the InChIKey of 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?
The InChIKey is YJMZWWFMGHPIBH-BKMJKUGQSA-N. The full InChI is InChI=1S/C31H40N6O5/c1-31(2,34-17-22(39)19-38)16-28(40)35-26-13-12-25-27(14-15-33-25)37(29(26)41)18-20-8-10-21(11-9-20)23-6-4-5-7-24(23)36-30(42)32-3/h4-11,14-15,22,26,33-34,38-39H,12-13,16-19H2,1-3H3,(H,35,40)(H2,32,36,42)/t22-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 576.70 g/mol, XLogP of 2.51, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22870086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).