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

C30H33ClIN3O6S — CID 71577476

IUPAC(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCCC[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/C30H33ClIN3O6S/c1-2-5-23(26(36)28(38)33-20-12-13-20)34-27(37)24-16-21(42(40,41)25-7-4-3-6-22(25)31)17-35(24)29(39)30(14-15-30)18-8-10-19(32)11-9-18/h3-4,6-11,20-21,23-24H,2,5,12-17H2,1H3,(H,33,38)(H,34,37)/t21-,23+,24+/m1/s1
InChIKeyYYVYNDITYXLIBI-NHTMILBNSA-N
MW726.03 g/mol
LogP3.55
Rot. Bonds11

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

(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 71577476) has the molecular formula C30H33ClIN3O6S and a molecular weight of 726.03 g/mol. Its IUPAC name is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-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-dioxohexan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID71577476
Molecular FormulaC30H33ClIN3O6S
Molecular Weight726.03 g/mol
Exact Mass725.08
IUPAC Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCCC[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/C30H33ClIN3O6S/c1-2-5-23(26(36)28(38)33-20-12-13-20)34-27(37)24-16-21(42(40,41)25-7-4-3-6-22(25)31)17-35(24)29(39)30(14-15-30)18-8-10-19(32)11-9-18/h3-4,6-11,20-21,23-24H,2,5,12-17H2,1H3,(H,33,38)(H,34,37)/t21-,23+,24+/m1/s1
InChIKeyYYVYNDITYXLIBI-NHTMILBNSA-N
XLogP3.55
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.03
LogP ≤ 53.55
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-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-dioxohexan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 71577476) is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-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-dioxohexan-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-dioxohexan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is CCC[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-dioxohexan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is YYVYNDITYXLIBI-NHTMILBNSA-N. The full InChI is InChI=1S/C30H33ClIN3O6S/c1-2-5-23(26(36)28(38)33-20-12-13-20)34-27(37)24-16-21(42(40,41)25-7-4-3-6-22(25)31)17-35(24)29(39)30(14-15-30)18-8-10-19(32)11-9-18/h3-4,6-11,20-21,23-24H,2,5,12-17H2,1H3,(H,33,38)(H,34,37)/t21-,23+,24+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 726.03 g/mol, XLogP of 3.55, 11 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-dioxohexan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71577476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).