2-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide

C30H35Cl2N3O6S — CID 140608874

IUPAC2-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCCCCNC(=O)C(=O)[C@@H](CC)C1(C(N)=O)CC(S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H35Cl2N3O6S/c1-3-5-16-34-26(37)25(36)22(4-2)30(27(33)38)17-21(42(40,41)24-9-7-6-8-23(24)32)18-35(30)28(39)29(14-15-29)19-10-12-20(31)13-11-19/h6-13,21-22H,3-5,14-18H2,1-2H3,(H2,33,38)(H,34,37)/t21?,22-,30?/m1/s1
InChIKeyZWYLYELLRMLYNK-QTYVGJCJSA-N
MW636.60 g/mol
LogP3.84
Rot. Bonds12

About 2-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide

2-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 140608874) has the molecular formula C30H35Cl2N3O6S and a molecular weight of 636.60 g/mol. Its IUPAC name is 2-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name2-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID140608874
Molecular FormulaC30H35Cl2N3O6S
Molecular Weight636.60 g/mol
Exact Mass635.16
IUPAC Name2-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCCCCNC(=O)C(=O)[C@@H](CC)C1(C(N)=O)CC(S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H35Cl2N3O6S/c1-3-5-16-34-26(37)25(36)22(4-2)30(27(33)38)17-21(42(40,41)24-9-7-6-8-23(24)32)18-35(30)28(39)29(14-15-29)19-10-12-20(31)13-11-19/h6-13,21-22H,3-5,14-18H2,1-2H3,(H2,33,38)(H,34,37)/t21?,22-,30?/m1/s1
InChIKeyZWYLYELLRMLYNK-QTYVGJCJSA-N
XLogP3.84
TPSA143.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.60
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of 2-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 140608874) is 2-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for 2-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for 2-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide is CCCCNC(=O)C(=O)[C@@H](CC)C1(C(N)=O)CC(S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is ZWYLYELLRMLYNK-QTYVGJCJSA-N. The full InChI is InChI=1S/C30H35Cl2N3O6S/c1-3-5-16-34-26(37)25(36)22(4-2)30(27(33)38)17-21(42(40,41)24-9-7-6-8-23(24)32)18-35(30)28(39)29(14-15-29)19-10-12-20(31)13-11-19/h6-13,21-22H,3-5,14-18H2,1-2H3,(H2,33,38)(H,34,37)/t21?,22-,30?/m1/s1.
What are the key properties of 2-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
2-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 636.60 g/mol, XLogP of 3.84, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 140608874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).