3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

C29H37N5O5S — CID 135141679

IUPAC3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCCN(N)c1ccc(C(c2ccc(C)c(CN3CCOc4ncccc4S3(=O)=O)c2)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C29H37N5O5S/c1-6-34(31)23-12-11-22(19(3)26(23)30)25(29(4,5)28(35)36)20-10-9-18(2)21(16-20)17-33-14-15-39-27-24(40(33,37)38)8-7-13-32-27/h7-13,16,25H,6,14-15,17,30-31H2,1-5H3,(H,35,36)
InChIKeyYAHLSWICCHLRGM-UHFFFAOYSA-N
MW567.71 g/mol
LogP3.81
Rot. Bonds8

About 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 135141679) has the molecular formula C29H37N5O5S and a molecular weight of 567.71 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
PubChem CID135141679
Molecular FormulaC29H37N5O5S
Molecular Weight567.71 g/mol
Exact Mass567.25
IUPAC Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCCN(N)c1ccc(C(c2ccc(C)c(CN3CCOc4ncccc4S3(=O)=O)c2)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C29H37N5O5S/c1-6-34(31)23-12-11-22(19(3)26(23)30)25(29(4,5)28(35)36)20-10-9-18(2)21(16-20)17-33-14-15-39-27-24(40(33,37)38)8-7-13-32-27/h7-13,16,25H,6,14-15,17,30-31H2,1-5H3,(H,35,36)
InChIKeyYAHLSWICCHLRGM-UHFFFAOYSA-N
XLogP3.81
TPSA152.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.71
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 135141679) is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is CCN(N)c1ccc(C(c2ccc(C)c(CN3CCOc4ncccc4S3(=O)=O)c2)C(C)(C)C(=O)O)c(C)c1N.
What is the InChIKey of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is YAHLSWICCHLRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5S/c1-6-34(31)23-12-11-22(19(3)26(23)30)25(29(4,5)28(35)36)20-10-9-18(2)21(16-20)17-33-14-15-39-27-24(40(33,37)38)8-7-13-32-27/h7-13,16,25H,6,14-15,17,30-31H2,1-5H3,(H,35,36).
What are the key properties of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 567.71 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135141679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).