(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide

C35H41F3N6O4S — CID 135142043

About (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide

(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide (PubChem CID 135142043) has the molecular formula C35H41F3N6O4S and a molecular weight of 698.81 g/mol. Its IUPAC name is (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide.

Molecular Properties

• Compound Name: (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide
• PubChem CID: 135142043
• Molecular Formula: C35H41F3N6O4S
• Molecular Weight: 698.81 g/mol
• Exact Mass: 698.29
• IUPAC Name: (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide
• SMILES: CCCn1cc(CO[C@H](c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(C(F)(F)F)cc4S3(=O)=O)c2)C(C)(C)C(=O)Nc2cccnc2)nn1
• InChI: InChI=1S/C35H41F3N6O4S/c1-6-14-43-21-30(41-42-43)22-48-32(34(4,5)33(45)40-29-8-7-13-39-18-29)26-10-9-24(3)27(16-26)20-44-19-23(2)15-25-11-12-28(35(36,37)38)17-31(25)49(44,46)47/h7-13,16-18,21,23,32H,6,14-15,19-20,22H2,1-5H3,(H,40,45)/t23-,32+/m0/s1
• InChIKey: CGPFTXLOGIAHTA-JPQMRUPTSA-N
• XLogP: 6.72
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.81
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide?

The IUPAC name of (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide (CID 135142043) is (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide.

What is the SMILES notation for (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide?

The canonical SMILES for (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide is CCCn1cc(CO[C@H](c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(C(F)(F)F)cc4S3(=O)=O)c2)C(C)(C)C(=O)Nc2cccnc2)nn1.

What is the InChIKey of (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide?

The InChIKey is CGPFTXLOGIAHTA-JPQMRUPTSA-N. The full InChI is InChI=1S/C35H41F3N6O4S/c1-6-14-43-21-30(41-42-43)22-48-32(34(4,5)33(45)40-29-8-7-13-39-18-29)26-10-9-24(3)27(16-26)20-44-19-23(2)15-25-11-12-28(35(36,37)38)17-31(25)49(44,46)47/h7-13,16-18,21,23,32H,6,14-15,19-20,22H2,1-5H3,(H,40,45)/t23-,32+/m0/s1.

What are the key properties of (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide?

(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide has a molecular weight of 698.81 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 135142043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).