(3S)-4-(4-bromophenyl)-3-[[(2S)-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanoyl]amino]-2-oxobutanoic acid

C23H31BrN2O6S2 — CID 58754229

IUPAC(3S)-4-(4-bromophenyl)-3-[[(2S)-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanoyl]amino]-2-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCC1CCSS1=O)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)C(=O)O
InChIInChI=1S/C23H31BrN2O6S2/c1-14(2)20(26-19(27)6-4-3-5-17-11-12-33-34(17)32)22(29)25-18(21(28)23(30)31)13-15-7-9-16(24)10-8-15/h7-10,14,17-18,20H,3-6,11-13H2,1-2H3,(H,25,29)(H,26,27)(H,30,31)/t17?,18-,20-,34?/m0/s1
InChIKeySPFDVGDHNJMILJ-FWLACFERSA-N
MW575.55 g/mol
LogP3.00
Rot. Bonds13

About (3S)-4-(4-bromophenyl)-3-[[(2S)-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanoyl]amino]-2-oxobutanoic acid

(3S)-4-(4-bromophenyl)-3-[[(2S)-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanoyl]amino]-2-oxobutanoic acid (PubChem CID 58754229) has the molecular formula C23H31BrN2O6S2 and a molecular weight of 575.55 g/mol. Its IUPAC name is (3S)-4-(4-bromophenyl)-3-[[(2S)-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanoyl]amino]-2-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(4-bromophenyl)-3-[[(2S)-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanoyl]amino]-2-oxobutanoic acid
PubChem CID58754229
Molecular FormulaC23H31BrN2O6S2
Molecular Weight575.55 g/mol
Exact Mass574.08
IUPAC Name(3S)-4-(4-bromophenyl)-3-[[(2S)-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanoyl]amino]-2-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCC1CCSS1=O)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)C(=O)O
InChIInChI=1S/C23H31BrN2O6S2/c1-14(2)20(26-19(27)6-4-3-5-17-11-12-33-34(17)32)22(29)25-18(21(28)23(30)31)13-15-7-9-16(24)10-8-15/h7-10,14,17-18,20H,3-6,11-13H2,1-2H3,(H,25,29)(H,26,27)(H,30,31)/t17?,18-,20-,34?/m0/s1
InChIKeySPFDVGDHNJMILJ-FWLACFERSA-N
XLogP3.00
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.55
LogP ≤ 53.00
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

(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-[(4-methylphenyl)sulfonylmethylamino]-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanamide
CID 58754206
(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
(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
(2S)-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methyl-2-[5-(thiolan-2-yl)pentanoylamino]butanamide
CID 58754338
(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
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
(2S)-2-[[(2S)-3-methyl-2-(octanoylamino)butanoyl]amino]-3-phenylpropanoic acid
CID 139697253
(2S)-2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methylbutanamide
CID 58754295
2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid
CID 119348409
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-bromophenyl)-3-[[(2S)-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanoyl]amino]-2-oxobutanoic acid?
The IUPAC name of (3S)-4-(4-bromophenyl)-3-[[(2S)-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanoyl]amino]-2-oxobutanoic acid (CID 58754229) is (3S)-4-(4-bromophenyl)-3-[[(2S)-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanoyl]amino]-2-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(4-bromophenyl)-3-[[(2S)-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanoyl]amino]-2-oxobutanoic acid?
The canonical SMILES for (3S)-4-(4-bromophenyl)-3-[[(2S)-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanoyl]amino]-2-oxobutanoic acid is CC(C)[C@H](NC(=O)CCCCC1CCSS1=O)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)C(=O)O.
What is the InChIKey of (3S)-4-(4-bromophenyl)-3-[[(2S)-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanoyl]amino]-2-oxobutanoic acid?
The InChIKey is SPFDVGDHNJMILJ-FWLACFERSA-N. The full InChI is InChI=1S/C23H31BrN2O6S2/c1-14(2)20(26-19(27)6-4-3-5-17-11-12-33-34(17)32)22(29)25-18(21(28)23(30)31)13-15-7-9-16(24)10-8-15/h7-10,14,17-18,20H,3-6,11-13H2,1-2H3,(H,25,29)(H,26,27)(H,30,31)/t17?,18-,20-,34?/m0/s1.
What are the key properties of (3S)-4-(4-bromophenyl)-3-[[(2S)-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanoyl]amino]-2-oxobutanoic acid?
(3S)-4-(4-bromophenyl)-3-[[(2S)-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanoyl]amino]-2-oxobutanoic acid has a molecular weight of 575.55 g/mol, XLogP of 3.00, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-bromophenyl)-3-[[(2S)-3-methyl-2-[5-(2-oxodithiolan-3-yl)pentanoylamino]butanoyl]amino]-2-oxobutanoic acid is sourced from PubChem (CID 58754229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).