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

C34H41FN6O4S — CID 135142051

IUPAC(3R)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide
SMILESCCCn1cc(CO[C@H](c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(F)cc4S3(=O)=O)c2)C(C)(C)C(=O)Nc2cccnc2)nn1
InChIInChI=1S/C34H41FN6O4S/c1-6-14-40-21-30(38-39-40)22-45-32(34(4,5)33(42)37-29-8-7-13-36-18-29)26-10-9-24(3)27(16-26)20-41-19-23(2)15-25-11-12-28(35)17-31(25)46(41,43)44/h7-13,16-18,21,23,32H,6,14-15,19-20,22H2,1-5H3,(H,37,42)/t23-,32+/m0/s1
InChIKeyZWLZNRRRSFRNGY-JPQMRUPTSA-N
MW648.81 g/mol
LogP5.84
Rot. Bonds11

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

(3R)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide (PubChem CID 135142051) has the molecular formula C34H41FN6O4S and a molecular weight of 648.81 g/mol. Its IUPAC name is (3R)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name(3R)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide
PubChem CID135142051
Molecular FormulaC34H41FN6O4S
Molecular Weight648.81 g/mol
Exact Mass648.29
IUPAC Name(3R)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide
SMILESCCCn1cc(CO[C@H](c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(F)cc4S3(=O)=O)c2)C(C)(C)C(=O)Nc2cccnc2)nn1
InChIInChI=1S/C34H41FN6O4S/c1-6-14-40-21-30(38-39-40)22-45-32(34(4,5)33(42)37-29-8-7-13-36-18-29)26-10-9-24(3)27(16-26)20-41-19-23(2)15-25-11-12-28(35)17-31(25)46(41,43)44/h7-13,16-18,21,23,32H,6,14-15,19-20,22H2,1-5H3,(H,37,42)/t23-,32+/m0/s1
InChIKeyZWLZNRRRSFRNGY-JPQMRUPTSA-N
XLogP5.84
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide?
The IUPAC name of (3R)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide (CID 135142051) is (3R)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide.
What is the SMILES notation for (3R)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide?
The canonical SMILES for (3R)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide is CCCn1cc(CO[C@H](c2ccc(C)c(CN3C[C@@H](C)Cc4ccc(F)cc4S3(=O)=O)c2)C(C)(C)C(=O)Nc2cccnc2)nn1.
What is the InChIKey of (3R)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide?
The InChIKey is ZWLZNRRRSFRNGY-JPQMRUPTSA-N. The full InChI is InChI=1S/C34H41FN6O4S/c1-6-14-40-21-30(38-39-40)22-45-32(34(4,5)33(42)37-29-8-7-13-36-18-29)26-10-9-24(3)27(16-26)20-41-19-23(2)15-25-11-12-28(35)17-31(25)46(41,43)44/h7-13,16-18,21,23,32H,6,14-15,19-20,22H2,1-5H3,(H,37,42)/t23-,32+/m0/s1.
What are the key properties of (3R)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide?
(3R)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide has a molecular weight of 648.81 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[[(4S)-8-fluoro-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 135142051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).