1-[3-[[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid

C29H28F3N5O4S — CID 135124512

IUPAC1-[3-[[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid
SMILESC[C@H]1Cc2cc(C(F)(F)F)ccc2S(=O)(=O)N(Cc2cccc(-n3ccc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)C1
InChIInChI=1S/C29H28F3N5O4S/c1-17-10-19-12-20(29(30,31)32)6-7-26(19)42(40,41)36(14-17)15-18-4-3-5-21(11-18)37-9-8-22(28(38)39)27(37)24-13-23(24)25-16-35(2)34-33-25/h3-9,11-12,16-17,23-24H,10,13-15H2,1-2H3,(H,38,39)/t17-,23+,24+/m0/s1
InChIKeyASKFNKRSPFFCRK-PKKBDPGCSA-N
MW599.64 g/mol
LogP4.98
Rot. Bonds6

About 1-[3-[[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid

1-[3-[[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid (PubChem CID 135124512) has the molecular formula C29H28F3N5O4S and a molecular weight of 599.64 g/mol. Its IUPAC name is 1-[3-[[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid
PubChem CID135124512
Molecular FormulaC29H28F3N5O4S
Molecular Weight599.64 g/mol
Exact Mass599.18
IUPAC Name1-[3-[[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid
SMILESC[C@H]1Cc2cc(C(F)(F)F)ccc2S(=O)(=O)N(Cc2cccc(-n3ccc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)C1
InChIInChI=1S/C29H28F3N5O4S/c1-17-10-19-12-20(29(30,31)32)6-7-26(19)42(40,41)36(14-17)15-18-4-3-5-21(11-18)37-9-8-22(28(38)39)27(37)24-13-23(24)25-16-35(2)34-33-25/h3-9,11-12,16-17,23-24H,10,13-15H2,1-2H3,(H,38,39)/t17-,23+,24+/m0/s1
InChIKeyASKFNKRSPFFCRK-PKKBDPGCSA-N
XLogP4.98
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.64
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

1-[2-methyl-5-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid
CID 146307564
methyl 1-[3-[[1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate
CID 146307568
1-[3-[[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 146422557
1-[3-[[(4S)-4-butyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 146422547
1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 146432942
1-[3-[[4-butyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 146422548
1-[3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[2-(1-methylpyrazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 146422551
methyl 1-[3-[(1S)-1-[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]ethyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 146432958
methyl 1-[3-[(7-fluoro-2-methyl-2-sulfanyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]-2-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate
CID 135138268
tert-butyl N-[(2R,3S)-3-hydroxy-4-[(4R)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]-1-phenylbutan-2-yl]carbamate
CID 56675196
1-[3-[3-[(4-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 126754790
1-[3-[(8-fluoro-1,1-dihydroxy-4,4-dimethyl-3H-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 146422566

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[3-[[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid (CID 135124512) is 1-[3-[[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[3-[[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid is C[C@H]1Cc2cc(C(F)(F)F)ccc2S(=O)(=O)N(Cc2cccc(-n3ccc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)C1.
What is the InChIKey of 1-[3-[[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid?
The InChIKey is ASKFNKRSPFFCRK-PKKBDPGCSA-N. The full InChI is InChI=1S/C29H28F3N5O4S/c1-17-10-19-12-20(29(30,31)32)6-7-26(19)42(40,41)36(14-17)15-18-4-3-5-21(11-18)37-9-8-22(28(38)39)27(37)24-13-23(24)25-16-35(2)34-33-25/h3-9,11-12,16-17,23-24H,10,13-15H2,1-2H3,(H,38,39)/t17-,23+,24+/m0/s1.
What are the key properties of 1-[3-[[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid?
1-[3-[[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid has a molecular weight of 599.64 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 135124512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).