3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid

C27H33N5O4 — CID 154680493

IUPAC3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc(N(C)N)c(N)c2C)cc1CN1CCOc2ccc(=O)[nH]c2C1
InChIInChI=1S/C27H33N5O4/c1-16-4-5-18(21(13-26(34)35)20-6-7-23(31(3)29)27(28)17(20)2)12-19(16)14-32-10-11-36-24-8-9-25(33)30-22(24)15-32/h4-9,12,21H,10-11,13-15,28-29H2,1-3H3,(H,30,33)(H,34,35)
InChIKeyDSNKGIIRWCMZRZ-UHFFFAOYSA-N
MW491.59 g/mol
LogP2.89
Rot. Bonds7

About 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid

3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid (PubChem CID 154680493) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid
PubChem CID154680493
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc(N(C)N)c(N)c2C)cc1CN1CCOc2ccc(=O)[nH]c2C1
InChIInChI=1S/C27H33N5O4/c1-16-4-5-18(21(13-26(34)35)20-6-7-23(31(3)29)27(28)17(20)2)12-19(16)14-32-10-11-36-24-8-9-25(33)30-22(24)15-32/h4-9,12,21H,10-11,13-15,28-29H2,1-3H3,(H,30,33)(H,34,35)
InChIKeyDSNKGIIRWCMZRZ-UHFFFAOYSA-N
XLogP2.89
TPSA137.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid 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

(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid
CID 154680510
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid
CID 155178737
(3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid
CID 166852309
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 135142089
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 145208556
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]propanoic acid
CID 135167456
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid
CID 175164275
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155364187
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-benzo[i][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155363671
(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid
CID 155065034
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-(1,7,8,10-tetrahydropyrazolo[5,4-g][1,4]benzoxazepin-9-ylmethyl)phenyl]propanal
CID 155364175
ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 155178960

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid (CID 154680493) is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid is Cc1ccc(C(CC(=O)O)c2ccc(N(C)N)c(N)c2C)cc1CN1CCOc2ccc(=O)[nH]c2C1.
What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid?
The InChIKey is DSNKGIIRWCMZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-16-4-5-18(21(13-26(34)35)20-6-7-23(31(3)29)27(28)17(20)2)12-19(16)14-32-10-11-36-24-8-9-25(33)30-22(24)15-32/h4-9,12,21H,10-11,13-15,28-29H2,1-3H3,(H,30,33)(H,34,35).
What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid?
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid has a molecular weight of 491.59 g/mol, XLogP of 2.89, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 154680493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).