(2S)-2-[[(2S)-3-methyl-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid

C23H24N2O6S3 — CID 102460369

IUPAC(2S)-2-[[(2S)-3-methyl-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccc(-c3cccs3)s2)s1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C23H24N2O6S3/c1-12(2)20(22(29)24-13(23(30)31)5-10-19(26)27)25-21(28)18-9-8-17(34-18)16-7-6-15(33-16)14-4-3-11-32-14/h3-4,6-9,11-13,20H,5,10H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t13-,20-/m0/s1
InChIKeyVCGWDLIKWAYCRE-RBZFPXEDSA-N
MW520.65 g/mol
LogP4.39
Rot. Bonds11

About (2S)-2-[[(2S)-3-methyl-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-3-methyl-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid (PubChem CID 102460369) has the molecular formula C23H24N2O6S3 and a molecular weight of 520.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-methyl-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-methyl-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid
PubChem CID102460369
Molecular FormulaC23H24N2O6S3
Molecular Weight520.65 g/mol
Exact Mass520.08
IUPAC Name(2S)-2-[[(2S)-3-methyl-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccc(-c3cccs3)s2)s1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C23H24N2O6S3/c1-12(2)20(22(29)24-13(23(30)31)5-10-19(26)27)25-21(28)18-9-8-17(34-18)16-7-6-15(33-16)14-4-3-11-32-14/h3-4,6-9,11-13,20H,5,10H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t13-,20-/m0/s1
InChIKeyVCGWDLIKWAYCRE-RBZFPXEDSA-N
XLogP4.39
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-methyl-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-3-methyl-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid (CID 102460369) is (2S)-2-[[(2S)-3-methyl-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-methyl-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-methyl-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid is CC(C)[C@H](NC(=O)c1ccc(-c2ccc(-c3cccs3)s2)s1)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-methyl-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid?
The InChIKey is VCGWDLIKWAYCRE-RBZFPXEDSA-N. The full InChI is InChI=1S/C23H24N2O6S3/c1-12(2)20(22(29)24-13(23(30)31)5-10-19(26)27)25-21(28)18-9-8-17(34-18)16-7-6-15(33-16)14-4-3-11-32-14/h3-4,6-9,11-13,20H,5,10H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t13-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-methyl-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-3-methyl-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid has a molecular weight of 520.65 g/mol, XLogP of 4.39, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-methyl-2-[[5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 102460369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).