(3R)-3-[3-[[(4S)-4-ethyl-9-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5,8,9-tetrahydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide

C31H42F3N5O4S — CID 135142218

IUPAC(3R)-3-[3-[[(4S)-4-ethyl-9-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5,8,9-tetrahydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide
SMILESCC[C@H]1CC2=C(C(C)C(C(F)(F)F)C=C2)S(=O)(=O)N(Cc2cc([C@@H](OCc3cn(CC)nn3)C(C)(C)C(N)=O)ccc2C)C1
InChIInChI=1S/C31H42F3N5O4S/c1-7-21-13-22-11-12-26(31(32,33)34)20(4)27(22)44(41,42)39(15-21)16-24-14-23(10-9-19(24)3)28(30(5,6)29(35)40)43-18-25-17-38(8-2)37-36-25/h9-12,14,17,20-21,26,28H,7-8,13,15-16,18H2,1-6H3,(H2,35,40)/t20?,21-,26?,28+/m0/s1
InChIKeyNMGTXBOWPFNWCY-AODRGDDYSA-N
MW637.77 g/mol
LogP5.58
Rot. Bonds10

About (3R)-3-[3-[[(4S)-4-ethyl-9-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5,8,9-tetrahydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide

(3R)-3-[3-[[(4S)-4-ethyl-9-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5,8,9-tetrahydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide (PubChem CID 135142218) has the molecular formula C31H42F3N5O4S and a molecular weight of 637.77 g/mol. Its IUPAC name is (3R)-3-[3-[[(4S)-4-ethyl-9-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5,8,9-tetrahydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name(3R)-3-[3-[[(4S)-4-ethyl-9-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5,8,9-tetrahydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide
PubChem CID135142218
Molecular FormulaC31H42F3N5O4S
Molecular Weight637.77 g/mol
Exact Mass637.29
IUPAC Name(3R)-3-[3-[[(4S)-4-ethyl-9-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5,8,9-tetrahydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide
SMILESCC[C@H]1CC2=C(C(C)C(C(F)(F)F)C=C2)S(=O)(=O)N(Cc2cc([C@@H](OCc3cn(CC)nn3)C(C)(C)C(N)=O)ccc2C)C1
InChIInChI=1S/C31H42F3N5O4S/c1-7-21-13-22-11-12-26(31(32,33)34)20(4)27(22)44(41,42)39(15-21)16-24-14-23(10-9-19(24)3)28(30(5,6)29(35)40)43-18-25-17-38(8-2)37-36-25/h9-12,14,17,20-21,26,28H,7-8,13,15-16,18H2,1-6H3,(H2,35,40)/t20?,21-,26?,28+/m0/s1
InChIKeyNMGTXBOWPFNWCY-AODRGDDYSA-N
XLogP5.58
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.77
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[3-[[(4S)-4-ethyl-9-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5,8,9-tetrahydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[(4S)-4-ethyl-9-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5,8,9-tetrahydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide?
The IUPAC name of (3R)-3-[3-[[(4S)-4-ethyl-9-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5,8,9-tetrahydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide (CID 135142218) is (3R)-3-[3-[[(4S)-4-ethyl-9-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5,8,9-tetrahydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide.
What is the SMILES notation for (3R)-3-[3-[[(4S)-4-ethyl-9-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5,8,9-tetrahydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide?
The canonical SMILES for (3R)-3-[3-[[(4S)-4-ethyl-9-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5,8,9-tetrahydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide is CC[C@H]1CC2=C(C(C)C(C(F)(F)F)C=C2)S(=O)(=O)N(Cc2cc([C@@H](OCc3cn(CC)nn3)C(C)(C)C(N)=O)ccc2C)C1.
What is the InChIKey of (3R)-3-[3-[[(4S)-4-ethyl-9-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5,8,9-tetrahydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide?
The InChIKey is NMGTXBOWPFNWCY-AODRGDDYSA-N. The full InChI is InChI=1S/C31H42F3N5O4S/c1-7-21-13-22-11-12-26(31(32,33)34)20(4)27(22)44(41,42)39(15-21)16-24-14-23(10-9-19(24)3)28(30(5,6)29(35)40)43-18-25-17-38(8-2)37-36-25/h9-12,14,17,20-21,26,28H,7-8,13,15-16,18H2,1-6H3,(H2,35,40)/t20?,21-,26?,28+/m0/s1.
What are the key properties of (3R)-3-[3-[[(4S)-4-ethyl-9-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5,8,9-tetrahydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide?
(3R)-3-[3-[[(4S)-4-ethyl-9-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5,8,9-tetrahydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide has a molecular weight of 637.77 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[[(4S)-4-ethyl-9-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5,8,9-tetrahydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide is sourced from PubChem (CID 135142218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).