(3S)-3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide

C32H39F3N4O3S — CID 166852398

IUPAC(3S)-3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide
SMILESCCNc1ccc([C@H](c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3(=O)=O)c2)C(C)(C)C(N)=O)c(C)c1N
InChIInChI=1S/C32H39F3N4O3S/c1-6-38-26-14-13-25(20(3)29(26)36)28(31(4,5)30(37)40)22-10-9-19(2)23(16-22)18-39-15-7-8-21-11-12-24(32(33,34)35)17-27(21)43(39,41)42/h9-14,16-17,28,38H,6-8,15,18,36H2,1-5H3,(H2,37,40)/t28-/m0/s1
InChIKeyLFZPEJWUBYPNAS-NDEPHWFRSA-N
MW616.75 g/mol
LogP6.12
Rot. Bonds8

About (3S)-3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide

(3S)-3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide (PubChem CID 166852398) has the molecular formula C32H39F3N4O3S and a molecular weight of 616.75 g/mol. Its IUPAC name is (3S)-3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name(3S)-3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide
PubChem CID166852398
Molecular FormulaC32H39F3N4O3S
Molecular Weight616.75 g/mol
Exact Mass616.27
IUPAC Name(3S)-3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide
SMILESCCNc1ccc([C@H](c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3(=O)=O)c2)C(C)(C)C(N)=O)c(C)c1N
InChIInChI=1S/C32H39F3N4O3S/c1-6-38-26-14-13-25(20(3)29(26)36)28(31(4,5)30(37)40)22-10-9-19(2)23(16-22)18-39-15-7-8-21-11-12-24(32(33,34)35)17-27(21)43(39,41)42/h9-14,16-17,28,38H,6-8,15,18,36H2,1-5H3,(H2,37,40)/t28-/m0/s1
InChIKeyLFZPEJWUBYPNAS-NDEPHWFRSA-N
XLogP6.12
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide 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 (3S)-3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide?
The IUPAC name of (3S)-3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide (CID 166852398) is (3S)-3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for (3S)-3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide?
The canonical SMILES for (3S)-3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide is CCNc1ccc([C@H](c2ccc(C)c(CN3CCCc4ccc(C(F)(F)F)cc4S3(=O)=O)c2)C(C)(C)C(N)=O)c(C)c1N.
What is the InChIKey of (3S)-3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide?
The InChIKey is LFZPEJWUBYPNAS-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H39F3N4O3S/c1-6-38-26-14-13-25(20(3)29(26)36)28(31(4,5)30(37)40)22-10-9-19(2)23(16-22)18-39-15-7-8-21-11-12-24(32(33,34)35)17-27(21)43(39,41)42/h9-14,16-17,28,38H,6-8,15,18,36H2,1-5H3,(H2,37,40)/t28-/m0/s1.
What are the key properties of (3S)-3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide?
(3S)-3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide has a molecular weight of 616.75 g/mol, XLogP of 6.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 166852398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).