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

C30H32F3N5O4S — CID 146307568

About 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

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 (PubChem CID 146307568) has the molecular formula C30H32F3N5O4S and a molecular weight of 615.68 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 146307568
• Molecular Formula: C30H32F3N5O4S
• Molecular Weight: 615.68 g/mol
• Exact Mass: 615.21
• IUPAC Name: 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
• SMILES: COC(=O)c1ccn(-c2cccc(CN3CC(C)Cc4ccc(C(F)(F)F)cc4S3(O)O)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1
• InChI: InChI=1S/C30H32F3N5O4S/c1-18-11-20-7-8-21(30(31,32)33)13-27(20)43(40,41)37(15-18)16-19-5-4-6-22(12-19)38-10-9-23(29(39)42-3)28(38)25-14-24(25)26-17-36(2)35-34-26/h4-10,12-13,17-18,24-25,40-41H,11,14-16H2,1-3H3/t18?,24-,25-/m1/s1
• InChIKey: UXFCBRHXDQAQOB-XTEKXTAFSA-N
• XLogP: 6.40
• TPSA: 105.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.68
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1ccn(-c2cccc(CN3CC(C)Cc4ccc(C(F)(F)F)cc4S3(O)O)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1.

What is the InChIKey of 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?

The InChIKey is UXFCBRHXDQAQOB-XTEKXTAFSA-N. The full InChI is InChI=1S/C30H32F3N5O4S/c1-18-11-20-7-8-21(30(31,32)33)13-27(20)43(40,41)37(15-18)16-19-5-4-6-22(12-19)38-10-9-23(29(39)42-3)28(38)25-14-24(25)26-17-36(2)35-34-26/h4-10,12-13,17-18,24-25,40-41H,11,14-16H2,1-3H3/t18?,24-,25-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 615.68 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 146307568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).