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

C30H30F3N5O4S — CID 146307564

About 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

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 (PubChem CID 146307564) has the molecular formula C30H30F3N5O4S and a molecular weight of 613.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 146307564
• Molecular Formula: C30H30F3N5O4S
• Molecular Weight: 613.66 g/mol
• Exact Mass: 613.20
• IUPAC Name: 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
• SMILES: Cc1ccc(CN2C[C@@H](C)Cc3ccc(C(F)(F)F)cc3S2(=O)=O)cc1-n1ccc(C(=O)O)c1[C@@H]1C[C@H]1c1cn(C)nn1
• InChI: InChI=1S/C30H30F3N5O4S/c1-17-10-20-6-7-21(30(31,32)33)12-27(20)43(41,42)37(14-17)15-19-5-4-18(2)26(11-19)38-9-8-22(29(39)40)28(38)24-13-23(24)25-16-36(3)35-34-25/h4-9,11-12,16-17,23-24H,10,13-15H2,1-3H3,(H,39,40)/t17-,23+,24+/m0/s1
• InChIKey: IAPSTONMSZQGCM-PKKBDPGCSA-N
• XLogP: 5.29
• 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	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(CN2C[C@@H](C)Cc3ccc(C(F)(F)F)cc3S2(=O)=O)cc1-n1ccc(C(=O)O)c1[C@@H]1C[C@H]1c1cn(C)nn1.

What is the InChIKey of 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?

The InChIKey is IAPSTONMSZQGCM-PKKBDPGCSA-N. The full InChI is InChI=1S/C30H30F3N5O4S/c1-17-10-20-6-7-21(30(31,32)33)12-27(20)43(41,42)37(14-17)15-19-5-4-18(2)26(11-19)38-9-8-22(29(39)40)28(38)24-13-23(24)25-16-36(3)35-34-25/h4-9,11-12,16-17,23-24H,10,13-15H2,1-3H3,(H,39,40)/t17-,23+,24+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 613.66 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 146307564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).