3-[3-amino-4-(ethylamino)-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid

C32H38F3N3O2S — CID 135142264

IUPAC3-[3-amino-4-(ethylamino)-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCCNc1ccc(C(c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3)c2)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C32H38F3N3O2S/c1-6-37-26-14-13-25(20(3)29(26)36)28(31(4,5)30(39)40)22-10-9-19(2)23(16-22)18-38-15-7-8-21-11-12-24(32(33,34)35)17-27(21)41-38/h9-14,16-17,28,37H,6-8,15,18,36H2,1-5H3,(H,39,40)
InChIKeyGQKVTOASSOOFTD-UHFFFAOYSA-N
MW585.74 g/mol
LogP8.03
Rot. Bonds8

About 3-[3-amino-4-(ethylamino)-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid

3-[3-amino-4-(ethylamino)-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid (PubChem CID 135142264) has the molecular formula C32H38F3N3O2S and a molecular weight of 585.74 g/mol. Its IUPAC name is 3-[3-amino-4-(ethylamino)-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-(ethylamino)-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
PubChem CID135142264
Molecular FormulaC32H38F3N3O2S
Molecular Weight585.74 g/mol
Exact Mass585.26
IUPAC Name3-[3-amino-4-(ethylamino)-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCCNc1ccc(C(c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3)c2)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C32H38F3N3O2S/c1-6-37-26-14-13-25(20(3)29(26)36)28(31(4,5)30(39)40)22-10-9-19(2)23(16-22)18-38-15-7-8-21-11-12-24(32(33,34)35)17-27(21)41-38/h9-14,16-17,28,37H,6-8,15,18,36H2,1-5H3,(H,39,40)
InChIKeyGQKVTOASSOOFTD-UHFFFAOYSA-N
XLogP8.03
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.74
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-(ethylamino)-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-(ethylamino)-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid (CID 135142264) is 3-[3-amino-4-(ethylamino)-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-(ethylamino)-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-(ethylamino)-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid is CCNc1ccc(C(c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3)c2)C(C)(C)C(=O)O)c(C)c1N.
What is the InChIKey of 3-[3-amino-4-(ethylamino)-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?
The InChIKey is GQKVTOASSOOFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N3O2S/c1-6-37-26-14-13-25(20(3)29(26)36)28(31(4,5)30(39)40)22-10-9-19(2)23(16-22)18-38-15-7-8-21-11-12-24(32(33,34)35)17-27(21)41-38/h9-14,16-17,28,37H,6-8,15,18,36H2,1-5H3,(H,39,40).
What are the key properties of 3-[3-amino-4-(ethylamino)-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?
3-[3-amino-4-(ethylamino)-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 585.74 g/mol, XLogP of 8.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-(ethylamino)-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 135142264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).