(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylpentanoyl]amino]-2-oxobutanoic acid

C24H33ClN2O5S2 — CID 58754288

IUPAC(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylpentanoyl]amino]-2-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)CCCCC1CCSS1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)C(=O)O
InChIInChI=1S/C24H33ClN2O5S2/c1-15(2)13-20(26-21(28)6-4-3-5-18-11-12-33-34-18)23(30)27-19(22(29)24(31)32)14-16-7-9-17(25)10-8-16/h7-10,15,18-20H,3-6,11-14H2,1-2H3,(H,26,28)(H,27,30)(H,31,32)/t18?,19-,20-/m0/s1
InChIKeyCERVMQBWCFBEGM-YPJRHXLCSA-N
MW529.12 g/mol
LogP4.27
Rot. Bonds14

About (3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylpentanoyl]amino]-2-oxobutanoic acid

(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylpentanoyl]amino]-2-oxobutanoic acid (PubChem CID 58754288) has the molecular formula C24H33ClN2O5S2 and a molecular weight of 529.12 g/mol. Its IUPAC name is (3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylpentanoyl]amino]-2-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylpentanoyl]amino]-2-oxobutanoic acid
PubChem CID58754288
Molecular FormulaC24H33ClN2O5S2
Molecular Weight529.12 g/mol
Exact Mass528.15
IUPAC Name(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylpentanoyl]amino]-2-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)CCCCC1CCSS1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)C(=O)O
InChIInChI=1S/C24H33ClN2O5S2/c1-15(2)13-20(26-21(28)6-4-3-5-18-11-12-33-34-18)23(30)27-19(22(29)24(31)32)14-16-7-9-17(25)10-8-16/h7-10,15,18-20H,3-6,11-14H2,1-2H3,(H,26,28)(H,27,30)(H,31,32)/t18?,19-,20-/m0/s1
InChIKeyCERVMQBWCFBEGM-YPJRHXLCSA-N
XLogP4.27
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.12
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
CID 24901427
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-phenylpropanoyl]amino]pentanamide
CID 11598661
(2S)-2-[[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methylpentanamide
CID 58754329
(2S)-N-[(2S)-1-(4-bromophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-[5-(thiolan-2-yl)pentanoylamino]acetyl]amino]pentanamide
CID 58754294
2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid
CID 130277525
(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
(3S)-4-(4-bromophenyl)-3-[[(2S)-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanoyl]amino]-2-oxobutanoic acid
CID 58754229
(3S)-3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
CID 24906165
5-[4-carboxy-4-[5-(dithiolan-3-yl)pentanoylamino]-2-oxobutyl]-2-hydroxybenzoic acid
CID 58218984
4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid
CID 76762473
5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide
CID 55847390
2-[5-(dithiolan-3-yl)pentanoylamino]-3-methoxy-3-oxopropane-1-thiolate;iridium
CID 156715170

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylpentanoyl]amino]-2-oxobutanoic acid?
The IUPAC name of (3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylpentanoyl]amino]-2-oxobutanoic acid (CID 58754288) is (3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylpentanoyl]amino]-2-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylpentanoyl]amino]-2-oxobutanoic acid?
The canonical SMILES for (3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylpentanoyl]amino]-2-oxobutanoic acid is CC(C)C[C@H](NC(=O)CCCCC1CCSS1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)C(=O)O.
What is the InChIKey of (3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylpentanoyl]amino]-2-oxobutanoic acid?
The InChIKey is CERVMQBWCFBEGM-YPJRHXLCSA-N. The full InChI is InChI=1S/C24H33ClN2O5S2/c1-15(2)13-20(26-21(28)6-4-3-5-18-11-12-33-34-18)23(30)27-19(22(29)24(31)32)14-16-7-9-17(25)10-8-16/h7-10,15,18-20H,3-6,11-14H2,1-2H3,(H,26,28)(H,27,30)(H,31,32)/t18?,19-,20-/m0/s1.
What are the key properties of (3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylpentanoyl]amino]-2-oxobutanoic acid?
(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylpentanoyl]amino]-2-oxobutanoic acid has a molecular weight of 529.12 g/mol, XLogP of 4.27, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylpentanoyl]amino]-2-oxobutanoic acid is sourced from PubChem (CID 58754288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).