2-methylpropyl (3R)-2-[[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-3-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]methyl]-3-hydroxybutanoate

C33H47N3O5 — CID 138642740

IUPAC2-methylpropyl (3R)-2-[[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-3-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]methyl]-3-hydroxybutanoate
SMILESCc1cc(C2=Nc3cc(CNCC(C(=O)OCC(C)C)[C@@H](C)O)ccc3CCC2CC2CCCOC2)cn(C)c1=O
InChIInChI=1S/C33H47N3O5/c1-21(2)19-41-33(39)29(23(4)37)17-34-16-24-8-9-26-10-11-27(14-25-7-6-12-40-20-25)31(35-30(26)15-24)28-13-22(3)32(38)36(5)18-28/h8-9,13,15,18,21,23,25,27,29,34,37H,6-7,10-12,14,16-17,19-20H2,1-5H3/t23-,25?,27?,29?/m1/s1
InChIKeyUVDCBSCDYWLWTQ-KSLCWXBFSA-N
MW565.76 g/mol
LogP4.48
Rot. Bonds11

About 2-methylpropyl (3R)-2-[[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-3-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]methyl]-3-hydroxybutanoate

2-methylpropyl (3R)-2-[[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-3-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]methyl]-3-hydroxybutanoate (PubChem CID 138642740) has the molecular formula C33H47N3O5 and a molecular weight of 565.76 g/mol. Its IUPAC name is 2-methylpropyl (3R)-2-[[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-3-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]methyl]-3-hydroxybutanoate.

Molecular Properties

Compound Name2-methylpropyl (3R)-2-[[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-3-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]methyl]-3-hydroxybutanoate
PubChem CID138642740
Molecular FormulaC33H47N3O5
Molecular Weight565.76 g/mol
Exact Mass565.35
IUPAC Name2-methylpropyl (3R)-2-[[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-3-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]methyl]-3-hydroxybutanoate
SMILESCc1cc(C2=Nc3cc(CNCC(C(=O)OCC(C)C)[C@@H](C)O)ccc3CCC2CC2CCCOC2)cn(C)c1=O
InChIInChI=1S/C33H47N3O5/c1-21(2)19-41-33(39)29(23(4)37)17-34-16-24-8-9-26-10-11-27(14-25-7-6-12-40-20-25)31(35-30(26)15-24)28-13-22(3)32(38)36(5)18-28/h8-9,13,15,18,21,23,25,27,29,34,37H,6-7,10-12,14,16-17,19-20H2,1-5H3/t23-,25?,27?,29?/m1/s1
InChIKeyUVDCBSCDYWLWTQ-KSLCWXBFSA-N
XLogP4.48
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.76
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-methylpropyl (3R)-2-[[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-3-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]methyl]-3-hydroxybutanoate 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

propan-2-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[2-(1,4-dioxan-2-yl)ethyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-hydroxybutanoate
CID 145155095
[(3S)-oxolan-3-yl] (2S)-2-[2-[[(3S)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]oxy]ethylamino]-3-methylbutanoate
CID 138642576
(2R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-oxo-3-propan-2-yloxypropanoic acid
CID 146339445
cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 138606564
2-methylpropyl (2S,3R)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1,4-dioxan-2-ylmethyl)benzimidazol-5-yl]ethyl]-3-hydroxybutanoate
CID 147933565
2-methylpropyl (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxolan-2-ylmethyl)benzimidazol-5-yl]methylamino]butanoate
CID 138642509
2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 122538583
(2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]butanoic acid
CID 139566827
tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3S)-oxolan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 140843607
4-cyclobutyl-4-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
CID 134248569
oxolan-3-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-propan-2-ylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248037
2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248377

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3R)-2-[[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-3-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]methyl]-3-hydroxybutanoate?
The IUPAC name of 2-methylpropyl (3R)-2-[[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-3-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]methyl]-3-hydroxybutanoate (CID 138642740) is 2-methylpropyl (3R)-2-[[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-3-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]methyl]-3-hydroxybutanoate.
What is the SMILES notation for 2-methylpropyl (3R)-2-[[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-3-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]methyl]-3-hydroxybutanoate?
The canonical SMILES for 2-methylpropyl (3R)-2-[[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-3-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]methyl]-3-hydroxybutanoate is Cc1cc(C2=Nc3cc(CNCC(C(=O)OCC(C)C)[C@@H](C)O)ccc3CCC2CC2CCCOC2)cn(C)c1=O.
What is the InChIKey of 2-methylpropyl (3R)-2-[[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-3-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]methyl]-3-hydroxybutanoate?
The InChIKey is UVDCBSCDYWLWTQ-KSLCWXBFSA-N. The full InChI is InChI=1S/C33H47N3O5/c1-21(2)19-41-33(39)29(23(4)37)17-34-16-24-8-9-26-10-11-27(14-25-7-6-12-40-20-25)31(35-30(26)15-24)28-13-22(3)32(38)36(5)18-28/h8-9,13,15,18,21,23,25,27,29,34,37H,6-7,10-12,14,16-17,19-20H2,1-5H3/t23-,25?,27?,29?/m1/s1.
What are the key properties of 2-methylpropyl (3R)-2-[[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-3-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]methyl]-3-hydroxybutanoate?
2-methylpropyl (3R)-2-[[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-3-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]methyl]-3-hydroxybutanoate has a molecular weight of 565.76 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3R)-2-[[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-3-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]methyl]-3-hydroxybutanoate is sourced from PubChem (CID 138642740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).