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

C29H31ClIN3O6S — CID 71577300

IUPAC(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(I)cc2)CC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C29H31ClIN3O6S/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)30)16-34(23)28(38)29(13-14-29)17-7-9-18(31)10-8-17/h3-10,19-20,22-23H,2,11-16H2,1H3,(H,32,37)(H,33,36)/t20-,22+,23+/m1/s1
InChIKeyNILSEPPHIUAUFQ-PUHATCMVSA-N
MW712.01 g/mol
LogP3.16
Rot. Bonds10

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

(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 71577300) has the molecular formula C29H31ClIN3O6S and a molecular weight of 712.01 g/mol. Its IUPAC name is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID71577300
Molecular FormulaC29H31ClIN3O6S
Molecular Weight712.01 g/mol
Exact Mass711.07
IUPAC Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(I)cc2)CC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C29H31ClIN3O6S/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)30)16-34(23)28(38)29(13-14-29)17-7-9-18(31)10-8-17/h3-10,19-20,22-23H,2,11-16H2,1H3,(H,32,37)(H,33,36)/t20-,22+,23+/m1/s1
InChIKeyNILSEPPHIUAUFQ-PUHATCMVSA-N
XLogP3.16
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.01
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2s,4r)-4-(2-Chlorophenyl)sulfonyl-1-[1-(4-Fluorophenyl)cyclopropyl]carbonyl-N-[1-(Iminomethyl)cyclopropyl]pyrrolidine-2-Carboxamide
CID 49866909
(4R)-4-[(2-chlorophenyl)sulfonyl]-N-[1-(iminomethyl)cyclopropyl]-1-({1-[4-(trifluoromethyl)phenyl]cyclopropyl}carbonyl)-L-prolinamide
CID 72199658
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 46945615
(2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 51031171
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 51031601
(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
(2S,4R)-1-(1-(4-chlorophenyl)cyclopropanecarbonyl)-4-(2-chlorophenylsulfonyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)pyrrolidine-2-carboxamide
CID 71577128
(2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
CID 71577129
(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
CID 71577213
(2S,4R)-1-(1-(4-bromophenyl)cyclopropanecarbonyl)-4-(2-chlorophenylsulfonyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)pyrrolidine-2-carboxamide
CID 71577214
(2S,4R)-1-[1-(4-bromo-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
CID 71577215
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 71577302

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 71577300) is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(I)cc2)CC1)C(=O)C(=O)NC1CC1.
What is the InChIKey of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is NILSEPPHIUAUFQ-PUHATCMVSA-N. The full InChI is InChI=1S/C29H31ClIN3O6S/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)30)16-34(23)28(38)29(13-14-29)17-7-9-18(31)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)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 712.01 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71577300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).