(2S)-N-[(2S)-1-(4-chlorophenyl)-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide

C31H40ClN3O7S3 — CID 58754206

IUPAC(2S)-N-[(2S)-1-(4-chlorophenyl)-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide
SMILESCc1ccc(S(=O)(=O)CNC(=O)C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](NC(=O)CCCCC2CCSS2=O)C(C)C)cc1
InChIInChI=1S/C31H40ClN3O7S3/c1-20(2)28(35-27(36)7-5-4-6-24-16-17-43-44(24)40)30(38)34-26(18-22-10-12-23(32)13-11-22)29(37)31(39)33-19-45(41,42)25-14-8-21(3)9-15-25/h8-15,20,24,26,28H,4-7,16-19H2,1-3H3,(H,33,39)(H,34,38)(H,35,36)/t24?,26-,28-,44?/m0/s1
InChIKeyJBLOJDGDWFJGNF-FFBHLYPESA-N
MW698.33 g/mol
LogP3.66
Rot. Bonds16

About (2S)-N-[(2S)-1-(4-chlorophenyl)-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide

(2S)-N-[(2S)-1-(4-chlorophenyl)-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide (PubChem CID 58754206) has the molecular formula C31H40ClN3O7S3 and a molecular weight of 698.33 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(4-chlorophenyl)-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(4-chlorophenyl)-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide
PubChem CID58754206
Molecular FormulaC31H40ClN3O7S3
Molecular Weight698.33 g/mol
Exact Mass697.17
IUPAC Name(2S)-N-[(2S)-1-(4-chlorophenyl)-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide
SMILESCc1ccc(S(=O)(=O)CNC(=O)C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](NC(=O)CCCCC2CCSS2=O)C(C)C)cc1
InChIInChI=1S/C31H40ClN3O7S3/c1-20(2)28(35-27(36)7-5-4-6-24-16-17-43-44(24)40)30(38)34-26(18-22-10-12-23(32)13-11-22)29(37)31(39)33-19-45(41,42)25-14-8-21(3)9-15-25/h8-15,20,24,26,28H,4-7,16-19H2,1-3H3,(H,33,39)(H,34,38)(H,35,36)/t24?,26-,28-,44?/m0/s1
InChIKeyJBLOJDGDWFJGNF-FFBHLYPESA-N
XLogP3.66
TPSA155.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.33
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(2S)-4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide
CID 58754213
(2S)-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(1-oxothiolan-2-yl)pentanoylamino]butanamide
CID 58754330
(3S)-4-(4-bromophenyl)-3-[[(2S)-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanoyl]amino]-2-oxobutanoic acid
CID 58754229
(2S)-N-[(2S)-1-(3,4-difluorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(2-oxodithiolan-3-yl)pentanoylamino]acetyl]amino]pentanamide
CID 58754205
4-butyl-N-[1-[[1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 75020752
(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylpentanoyl]amino]-2-oxobutanoic acid
CID 58754288
methyl 8-[[(2S)-1-[[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 56836851
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-(4-methylphenyl)sulfonylacetamide
CID 508799
methyl 6-[[(2S)-1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 56836775
N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 2947130
(2R)-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid
CID 119369259

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(4-chlorophenyl)-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide?
The IUPAC name of (2S)-N-[(2S)-1-(4-chlorophenyl)-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide (CID 58754206) is (2S)-N-[(2S)-1-(4-chlorophenyl)-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(4-chlorophenyl)-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(4-chlorophenyl)-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide is Cc1ccc(S(=O)(=O)CNC(=O)C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](NC(=O)CCCCC2CCSS2=O)C(C)C)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-(4-chlorophenyl)-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide?
The InChIKey is JBLOJDGDWFJGNF-FFBHLYPESA-N. The full InChI is InChI=1S/C31H40ClN3O7S3/c1-20(2)28(35-27(36)7-5-4-6-24-16-17-43-44(24)40)30(38)34-26(18-22-10-12-23(32)13-11-22)29(37)31(39)33-19-45(41,42)25-14-8-21(3)9-15-25/h8-15,20,24,26,28H,4-7,16-19H2,1-3H3,(H,33,39)(H,34,38)(H,35,36)/t24?,26-,28-,44?/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(4-chlorophenyl)-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide?
(2S)-N-[(2S)-1-(4-chlorophenyl)-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide has a molecular weight of 698.33 g/mol, XLogP of 3.66, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(4-chlorophenyl)-4-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide is sourced from PubChem (CID 58754206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).