1-[2-methyl-3-[[(4S)-4-methyl-4-[(2S)-2-(1-methyltriazol-4-yl)cyclopropyl]-1,1-dioxo-8-(trifluoromethyl)-3,5-dihydro-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pyrrole-3-carboxylic acid

C30H30F3N5O4S — CID 146319542

About 1-[2-methyl-3-[[(4S)-4-methyl-4-[(2S)-2-(1-methyltriazol-4-yl)cyclopropyl]-1,1-dioxo-8-(trifluoromethyl)-3,5-dihydro-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pyrrole-3-carboxylic acid

1-[2-methyl-3-[[(4S)-4-methyl-4-[(2S)-2-(1-methyltriazol-4-yl)cyclopropyl]-1,1-dioxo-8-(trifluoromethyl)-3,5-dihydro-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pyrrole-3-carboxylic acid (PubChem CID 146319542) has the molecular formula C30H30F3N5O4S and a molecular weight of 613.66 g/mol. Its IUPAC name is 1-[2-methyl-3-[[(4S)-4-methyl-4-[(2S)-2-(1-methyltriazol-4-yl)cyclopropyl]-1,1-dioxo-8-(trifluoromethyl)-3,5-dihydro-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-methyl-3-[[(4S)-4-methyl-4-[(2S)-2-(1-methyltriazol-4-yl)cyclopropyl]-1,1-dioxo-8-(trifluoromethyl)-3,5-dihydro-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pyrrole-3-carboxylic acid
• PubChem CID: 146319542
• Molecular Formula: C30H30F3N5O4S
• Molecular Weight: 613.66 g/mol
• Exact Mass: 613.20
• IUPAC Name: 1-[2-methyl-3-[[(4S)-4-methyl-4-[(2S)-2-(1-methyltriazol-4-yl)cyclopropyl]-1,1-dioxo-8-(trifluoromethyl)-3,5-dihydro-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pyrrole-3-carboxylic acid
• SMILES: Cc1c(CN2C[C@](C)(C3C[C@@H]3c3cn(C)nn3)Cc3ccc(C(F)(F)F)cc3S2(=O)=O)cccc1-n1ccc(C(=O)O)c1
• InChI: InChI=1S/C30H30F3N5O4S/c1-18-20(5-4-6-26(18)37-10-9-21(14-37)28(39)40)15-38-17-29(2,24-12-23(24)25-16-36(3)35-34-25)13-19-7-8-22(30(31,32)33)11-27(19)43(38,41)42/h4-11,14,16,23-24H,12-13,15,17H2,1-3H3,(H,39,40)/t23-,24?,29+/m0/s1
• InChIKey: CMBOZHPPCVOKEI-QFTSJRPJSA-N
• XLogP: 5.19
• TPSA: 110.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.66
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-[[(4S)-4-methyl-4-[(2S)-2-(1-methyltriazol-4-yl)cyclopropyl]-1,1-dioxo-8-(trifluoromethyl)-3,5-dihydro-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pyrrole-3-carboxylic acid?

The IUPAC name of 1-[2-methyl-3-[[(4S)-4-methyl-4-[(2S)-2-(1-methyltriazol-4-yl)cyclopropyl]-1,1-dioxo-8-(trifluoromethyl)-3,5-dihydro-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pyrrole-3-carboxylic acid (CID 146319542) is 1-[2-methyl-3-[[(4S)-4-methyl-4-[(2S)-2-(1-methyltriazol-4-yl)cyclopropyl]-1,1-dioxo-8-(trifluoromethyl)-3,5-dihydro-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pyrrole-3-carboxylic acid.

What is the SMILES notation for 1-[2-methyl-3-[[(4S)-4-methyl-4-[(2S)-2-(1-methyltriazol-4-yl)cyclopropyl]-1,1-dioxo-8-(trifluoromethyl)-3,5-dihydro-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pyrrole-3-carboxylic acid?

The canonical SMILES for 1-[2-methyl-3-[[(4S)-4-methyl-4-[(2S)-2-(1-methyltriazol-4-yl)cyclopropyl]-1,1-dioxo-8-(trifluoromethyl)-3,5-dihydro-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pyrrole-3-carboxylic acid is Cc1c(CN2C[C@](C)(C3C[C@@H]3c3cn(C)nn3)Cc3ccc(C(F)(F)F)cc3S2(=O)=O)cccc1-n1ccc(C(=O)O)c1.

What is the InChIKey of 1-[2-methyl-3-[[(4S)-4-methyl-4-[(2S)-2-(1-methyltriazol-4-yl)cyclopropyl]-1,1-dioxo-8-(trifluoromethyl)-3,5-dihydro-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pyrrole-3-carboxylic acid?

The InChIKey is CMBOZHPPCVOKEI-QFTSJRPJSA-N. The full InChI is InChI=1S/C30H30F3N5O4S/c1-18-20(5-4-6-26(18)37-10-9-21(14-37)28(39)40)15-38-17-29(2,24-12-23(24)25-16-36(3)35-34-25)13-19-7-8-22(30(31,32)33)11-27(19)43(38,41)42/h4-11,14,16,23-24H,12-13,15,17H2,1-3H3,(H,39,40)/t23-,24?,29+/m0/s1.

What are the key properties of 1-[2-methyl-3-[[(4S)-4-methyl-4-[(2S)-2-(1-methyltriazol-4-yl)cyclopropyl]-1,1-dioxo-8-(trifluoromethyl)-3,5-dihydro-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pyrrole-3-carboxylic acid?

1-[2-methyl-3-[[(4S)-4-methyl-4-[(2S)-2-(1-methyltriazol-4-yl)cyclopropyl]-1,1-dioxo-8-(trifluoromethyl)-3,5-dihydro-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pyrrole-3-carboxylic acid has a molecular weight of 613.66 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-3-[[(4S)-4-methyl-4-[(2S)-2-(1-methyltriazol-4-yl)cyclopropyl]-1,1-dioxo-8-(trifluoromethyl)-3,5-dihydro-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 146319542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).