3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

C32H39F3N4O4S — CID 166852407

IUPAC3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCCN(N)c1ccc(C(c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3(=O)=O)c2)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C32H39F3N4O4S/c1-6-39(37)26-14-13-25(20(3)29(26)36)28(31(4,5)30(40)41)22-10-9-19(2)23(16-22)18-38-15-7-8-21-11-12-24(32(33,34)35)17-27(21)44(38,42)43/h9-14,16-17,28H,6-8,15,18,36-37H2,1-5H3,(H,40,41)
InChIKeyOAJFICCUGYEHQW-UHFFFAOYSA-N
MW632.75 g/mol
LogP5.98
Rot. Bonds8

About 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 166852407) has the molecular formula C32H39F3N4O4S and a molecular weight of 632.75 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-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-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
PubChem CID166852407
Molecular FormulaC32H39F3N4O4S
Molecular Weight632.75 g/mol
Exact Mass632.26
IUPAC Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCCN(N)c1ccc(C(c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3(=O)=O)c2)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C32H39F3N4O4S/c1-6-39(37)26-14-13-25(20(3)29(26)36)28(31(4,5)30(40)41)22-10-9-19(2)23(16-22)18-38-15-7-8-21-11-12-24(32(33,34)35)17-27(21)44(38,42)43/h9-14,16-17,28H,6-8,15,18,36-37H2,1-5H3,(H,40,41)
InChIKeyOAJFICCUGYEHQW-UHFFFAOYSA-N
XLogP5.98
TPSA129.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-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-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 166852407) is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-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-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-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-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is CCN(N)c1ccc(C(c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3(=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-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is OAJFICCUGYEHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N4O4S/c1-6-39(37)26-14-13-25(20(3)29(26)36)28(31(4,5)30(40)41)22-10-9-19(2)23(16-22)18-38-15-7-8-21-11-12-24(32(33,34)35)17-27(21)44(38,42)43/h9-14,16-17,28H,6-8,15,18,36-37H2,1-5H3,(H,40,41).
What are the key properties of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 632.75 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 166852407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).