[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate

C31H34Cl2F2N2O8S2 — CID 129109367

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 129109367) has the molecular formula C31H34Cl2F2N2O8S2 and a molecular weight of 735.65 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
• PubChem CID: 129109367
• Molecular Formula: C31H34Cl2F2N2O8S2
• Molecular Weight: 735.65 g/mol
• Exact Mass: 734.11
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
• SMILES: COc1ccc(S(=O)(=O)N[C@H](CCSC)C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OC
• InChI: InChI=1S/C31H34Cl2F2N2O8S2/c1-41-25-9-7-20(13-28(25)42-2)47(39,40)37-24(10-11-46-3)30(38)44-27(14-21-22(32)15-36-16-23(21)33)19-6-8-26(45-31(34)35)29(12-19)43-17-18-4-5-18/h6-9,12-13,15-16,18,24,27,31,37H,4-5,10-11,14,17H2,1-3H3/t24-,27+/m1/s1
• InChIKey: LUYDFOQQJZARAC-SQHAQQRYSA-N
• XLogP: 6.72
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.65
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 129109367) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate is COc1ccc(S(=O)(=O)N[C@H](CCSC)C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OC.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate?

The InChIKey is LUYDFOQQJZARAC-SQHAQQRYSA-N. The full InChI is InChI=1S/C31H34Cl2F2N2O8S2/c1-41-25-9-7-20(13-28(25)42-2)47(39,40)37-24(10-11-46-3)30(38)44-27(14-21-22(32)15-36-16-23(21)33)19-6-8-26(45-31(34)35)29(12-19)43-17-18-4-5-18/h6-9,12-13,15-16,18,24,27,31,37H,4-5,10-11,14,17H2,1-3H3/t24-,27+/m1/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 735.65 g/mol, XLogP of 6.72, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 129109367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).