3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-[[(4S)-4-ethyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid

C31H39F3N4O3S2 — CID 135143723

IUPAC3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-[[(4S)-4-ethyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCCNc1ccc(C(c2nc(CN3C[C@@H](CC)Cc4ccc(C(F)(F)F)cc4S3=O)c(C)s2)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C31H39F3N4O3S2/c1-7-19-13-20-9-10-21(31(32,33)34)14-25(20)43(41)38(15-19)16-24-18(4)42-28(37-24)26(30(5,6)29(39)40)22-11-12-23(36-8-2)27(35)17(22)3/h9-12,14,19,26,36H,7-8,13,15-16,35H2,1-6H3,(H,39,40)/t19-,26?,43?/m0/s1
InChIKeyROLICEUAPXMRFP-FAYQOREVSA-N
MW636.81 g/mol
LogP7.14
Rot. Bonds9

About 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-[[(4S)-4-ethyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid

3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-[[(4S)-4-ethyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 135143723) has the molecular formula C31H39F3N4O3S2 and a molecular weight of 636.81 g/mol. Its IUPAC name is 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-[[(4S)-4-ethyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-[[(4S)-4-ethyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID135143723
Molecular FormulaC31H39F3N4O3S2
Molecular Weight636.81 g/mol
Exact Mass636.24
IUPAC Name3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-[[(4S)-4-ethyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCCNc1ccc(C(c2nc(CN3C[C@@H](CC)Cc4ccc(C(F)(F)F)cc4S3=O)c(C)s2)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C31H39F3N4O3S2/c1-7-19-13-20-9-10-21(31(32,33)34)14-25(20)43(41)38(15-19)16-24-18(4)42-28(37-24)26(30(5,6)29(39)40)22-11-12-23(36-8-2)27(35)17(22)3/h9-12,14,19,26,36H,7-8,13,15-16,35H2,1-6H3,(H,39,40)/t19-,26?,43?/m0/s1
InChIKeyROLICEUAPXMRFP-FAYQOREVSA-N
XLogP7.14
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.81
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-[[(4S)-4-ethyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-[[(4S)-4-ethyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid (CID 135143723) is 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-[[(4S)-4-ethyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-[[(4S)-4-ethyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-[[(4S)-4-ethyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid is CCNc1ccc(C(c2nc(CN3C[C@@H](CC)Cc4ccc(C(F)(F)F)cc4S3=O)c(C)s2)C(C)(C)C(=O)O)c(C)c1N.
What is the InChIKey of 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-[[(4S)-4-ethyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is ROLICEUAPXMRFP-FAYQOREVSA-N. The full InChI is InChI=1S/C31H39F3N4O3S2/c1-7-19-13-20-9-10-21(31(32,33)34)14-25(20)43(41)38(15-19)16-24-18(4)42-28(37-24)26(30(5,6)29(39)40)22-11-12-23(36-8-2)27(35)17(22)3/h9-12,14,19,26,36H,7-8,13,15-16,35H2,1-6H3,(H,39,40)/t19-,26?,43?/m0/s1.
What are the key properties of 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-[[(4S)-4-ethyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-[[(4S)-4-ethyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 636.81 g/mol, XLogP of 7.14, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-[[(4S)-4-ethyl-1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135143723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).