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

C29H33Cl2N3O7S — CID 71578056

IUPAC(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NCCOC
InChIInChI=1S/C29H33Cl2N3O7S/c1-3-22(25(35)27(37)32-14-15-41-2)33-26(36)23-16-20(42(39,40)24-7-5-4-6-21(24)31)17-34(23)28(38)29(12-13-29)18-8-10-19(30)11-9-18/h4-11,20,22-23H,3,12-17H2,1-2H3,(H,32,37)(H,33,36)/t20-,22+,23+/m1/s1
InChIKeyKIDPFKMKRUSRRX-PUHATCMVSA-N
MW638.57 g/mol
LogP2.69
Rot. Bonds12

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

(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 71578056) has the molecular formula C29H33Cl2N3O7S and a molecular weight of 638.57 g/mol. Its IUPAC name is (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID71578056
Molecular FormulaC29H33Cl2N3O7S
Molecular Weight638.57 g/mol
Exact Mass637.14
IUPAC Name(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NCCOC
InChIInChI=1S/C29H33Cl2N3O7S/c1-3-22(25(35)27(37)32-14-15-41-2)33-26(36)23-16-20(42(39,40)24-7-5-4-6-21(24)31)17-34(23)28(38)29(12-13-29)18-8-10-19(30)11-9-18/h4-11,20,22-23H,3,12-17H2,1-2H3,(H,32,37)(H,33,36)/t20-,22+,23+/m1/s1
InChIKeyKIDPFKMKRUSRRX-PUHATCMVSA-N
XLogP2.69
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.57
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide (CID 71578056) is (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide is CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NCCOC.
What is the InChIKey of (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is KIDPFKMKRUSRRX-PUHATCMVSA-N. The full InChI is InChI=1S/C29H33Cl2N3O7S/c1-3-22(25(35)27(37)32-14-15-41-2)33-26(36)23-16-20(42(39,40)24-7-5-4-6-21(24)31)17-34(23)28(38)29(12-13-29)18-8-10-19(30)11-9-18/h4-11,20,22-23H,3,12-17H2,1-2H3,(H,32,37)(H,33,36)/t20-,22+,23+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 638.57 g/mol, XLogP of 2.69, 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-chlorophenyl)sulfonyl-N-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71578056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).