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

C29H31Cl2N3O6S — CID 71556756

IUPAC(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)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)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C29H31Cl2N3O6S/c1-2-22(25(35)27(37)32-19-11-12-19)33-26(36)23-15-20(41(39,40)24-6-4-3-5-21(24)31)16-34(23)28(38)29(13-14-29)17-7-9-18(30)10-8-17/h3-10,19-20,22-23H,2,11-16H2,1H3,(H,32,37)(H,33,36)/t20-,22+,23+/m1/s1
InChIKeyUZMSYDMWVBDKEM-PUHATCMVSA-N
MW620.56 g/mol
LogP3.21
Rot. Bonds10

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

(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 71556756) has the molecular formula C29H31Cl2N3O6S and a molecular weight of 620.56 g/mol. Its IUPAC name is (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)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-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID71556756
Molecular FormulaC29H31Cl2N3O6S
Molecular Weight620.56 g/mol
Exact Mass619.13
IUPAC Name(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)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)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C29H31Cl2N3O6S/c1-2-22(25(35)27(37)32-19-11-12-19)33-26(36)23-15-20(41(39,40)24-6-4-3-5-21(24)31)16-34(23)28(38)29(13-14-29)17-7-9-18(30)10-8-17/h3-10,19-20,22-23H,2,11-16H2,1H3,(H,32,37)(H,33,36)/t20-,22+,23+/m1/s1
InChIKeyUZMSYDMWVBDKEM-PUHATCMVSA-N
XLogP3.21
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.56
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(cyclopropylamino)-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-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide (CID 71556756) is (2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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)c2ccccc2Cl)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-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is UZMSYDMWVBDKEM-PUHATCMVSA-N. The full InChI is InChI=1S/C29H31Cl2N3O6S/c1-2-22(25(35)27(37)32-19-11-12-19)33-26(36)23-15-20(41(39,40)24-6-4-3-5-21(24)31)16-34(23)28(38)29(13-14-29)17-7-9-18(30)10-8-17/h3-10,19-20,22-23H,2,11-16H2,1H3,(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-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 620.56 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71556756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).