(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide

C32H34Cl2F3N3O7S — CID 71577811

IUPAC(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(O[C@@H](C)C(F)(F)F)cc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C32H34Cl2F3N3O7S/c1-3-24(27(41)29(43)38-20-8-9-20)39-28(42)25-15-22(16-40(25)30(44)31(12-13-31)18-4-6-19(33)7-5-18)48(45,46)26-11-10-21(14-23(26)34)47-17(2)32(35,36)37/h4-7,10-11,14,17,20,22,24-25H,3,8-9,12-13,15-16H2,1-2H3,(H,38,43)(H,39,42)/t17-,22+,24-,25-/m0/s1
InChIKeyCJFRYKIQLJALCT-IJELEPPBSA-N
MW732.60 g/mol
LogP4.54
Rot. Bonds12

About (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 71577811) has the molecular formula C32H34Cl2F3N3O7S and a molecular weight of 732.60 g/mol. Its IUPAC name is (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID71577811
Molecular FormulaC32H34Cl2F3N3O7S
Molecular Weight732.60 g/mol
Exact Mass731.14
IUPAC Name(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(O[C@@H](C)C(F)(F)F)cc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C32H34Cl2F3N3O7S/c1-3-24(27(41)29(43)38-20-8-9-20)39-28(42)25-15-22(16-40(25)30(44)31(12-13-31)18-4-6-19(33)7-5-18)48(45,46)26-11-10-21(14-23(26)34)47-17(2)32(35,36)37/h4-7,10-11,14,17,20,22,24-25H,3,8-9,12-13,15-16H2,1-2H3,(H,38,43)(H,39,42)/t17-,22+,24-,25-/m0/s1
InChIKeyCJFRYKIQLJALCT-IJELEPPBSA-N
XLogP4.54
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.60
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide (CID 71577811) is (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide is CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(O[C@@H](C)C(F)(F)F)cc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1.
What is the InChIKey of (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is CJFRYKIQLJALCT-IJELEPPBSA-N. The full InChI is InChI=1S/C32H34Cl2F3N3O7S/c1-3-24(27(41)29(43)38-20-8-9-20)39-28(42)25-15-22(16-40(25)30(44)31(12-13-31)18-4-6-19(33)7-5-18)48(45,46)26-11-10-21(14-23(26)34)47-17(2)32(35,36)37/h4-7,10-11,14,17,20,22,24-25H,3,8-9,12-13,15-16H2,1-2H3,(H,38,43)(H,39,42)/t17-,22+,24-,25-/m0/s1.
What are the key properties of (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 732.60 g/mol, XLogP of 4.54, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71577811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).