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

C30H35Cl2N3O6S — CID 71577567

IUPAC(2S,4R)-N-[(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)NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H35Cl2N3O6S/c1-3-5-16-33-28(38)26(36)23(4-2)34-27(37)24-17-21(42(40,41)25-9-7-6-8-22(25)32)18-35(24)29(39)30(14-15-30)19-10-12-20(31)13-11-19/h6-13,21,23-24H,3-5,14-18H2,1-2H3,(H,33,38)(H,34,37)/t21-,23+,24+/m1/s1
InChIKeyPRXSBSULBZNTRC-NHTMILBNSA-N
MW636.60 g/mol
LogP3.85
Rot. Bonds12

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

(2S,4R)-N-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 71577567) has the molecular formula C30H35Cl2N3O6S and a molecular weight of 636.60 g/mol. Its IUPAC name is (2S,4R)-N-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID71577567
Molecular FormulaC30H35Cl2N3O6S
Molecular Weight636.60 g/mol
Exact Mass635.16
IUPAC Name(2S,4R)-N-[(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)NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H35Cl2N3O6S/c1-3-5-16-33-28(38)26(36)23(4-2)34-27(37)24-17-21(42(40,41)25-9-7-6-8-22(25)32)18-35(24)29(39)30(14-15-30)19-10-12-20(31)13-11-19/h6-13,21,23-24H,3-5,14-18H2,1-2H3,(H,33,38)(H,34,37)/t21-,23+,24+/m1/s1
InChIKeyPRXSBSULBZNTRC-NHTMILBNSA-N
XLogP3.85
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.60
LogP ≤ 53.85
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 (2S,4R)-N-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 71577567) is (2S,4R)-N-[(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 (2S,4R)-N-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(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)NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S,4R)-N-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is PRXSBSULBZNTRC-NHTMILBNSA-N. The full InChI is InChI=1S/C30H35Cl2N3O6S/c1-3-5-16-33-28(38)26(36)23(4-2)34-27(37)24-17-21(42(40,41)25-9-7-6-8-22(25)32)18-35(24)29(39)30(14-15-30)19-10-12-20(31)13-11-19/h6-13,21,23-24H,3-5,14-18H2,1-2H3,(H,33,38)(H,34,37)/t21-,23+,24+/m1/s1.
What are the key properties of (2S,4R)-N-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[(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 3.85, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(3S)-1-(butylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71577567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).