(2S)-2-[[4-methyl-2-[(4-thiophen-2-ylsulfonylbenzoyl)amino]pentanoyl]amino]-3-phenylpropanoic acid

C26H28N2O6S2 — CID 143137910

IUPAC(2S)-2-[[4-methyl-2-[(4-thiophen-2-ylsulfonylbenzoyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)CC(NC(=O)c1ccc(S(=O)(=O)c2cccs2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H28N2O6S2/c1-17(2)15-21(25(30)28-22(26(31)32)16-18-7-4-3-5-8-18)27-24(29)19-10-12-20(13-11-19)36(33,34)23-9-6-14-35-23/h3-14,17,21-22H,15-16H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)/t21?,22-/m0/s1
InChIKeyAILJULAVKZRBOD-KEKNWZKVSA-N
MW528.65 g/mol
LogP3.54
Rot. Bonds11

About (2S)-2-[[4-methyl-2-[(4-thiophen-2-ylsulfonylbenzoyl)amino]pentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[4-methyl-2-[(4-thiophen-2-ylsulfonylbenzoyl)amino]pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 143137910) has the molecular formula C26H28N2O6S2 and a molecular weight of 528.65 g/mol. Its IUPAC name is (2S)-2-[[4-methyl-2-[(4-thiophen-2-ylsulfonylbenzoyl)amino]pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-methyl-2-[(4-thiophen-2-ylsulfonylbenzoyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
PubChem CID143137910
Molecular FormulaC26H28N2O6S2
Molecular Weight528.65 g/mol
Exact Mass528.14
IUPAC Name(2S)-2-[[4-methyl-2-[(4-thiophen-2-ylsulfonylbenzoyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)CC(NC(=O)c1ccc(S(=O)(=O)c2cccs2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H28N2O6S2/c1-17(2)15-21(25(30)28-22(26(31)32)16-18-7-4-3-5-8-18)27-24(29)19-10-12-20(13-11-19)36(33,34)23-9-6-14-35-23/h3-14,17,21-22H,15-16H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)/t21?,22-/m0/s1
InChIKeyAILJULAVKZRBOD-KEKNWZKVSA-N
XLogP3.54
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-methyl-2-[(4-thiophen-2-ylsulfonylbenzoyl)amino]pentanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
(2R)-4-methyl-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 119364594
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
(2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119366395
(2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67632611
N-[1-[[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 135306485
(2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292248
(2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292250
(2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid
CID 119361616
(2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 54312155
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416
(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 71414764

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-methyl-2-[(4-thiophen-2-ylsulfonylbenzoyl)amino]pentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-methyl-2-[(4-thiophen-2-ylsulfonylbenzoyl)amino]pentanoyl]amino]-3-phenylpropanoic acid (CID 143137910) is (2S)-2-[[4-methyl-2-[(4-thiophen-2-ylsulfonylbenzoyl)amino]pentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-methyl-2-[(4-thiophen-2-ylsulfonylbenzoyl)amino]pentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-methyl-2-[(4-thiophen-2-ylsulfonylbenzoyl)amino]pentanoyl]amino]-3-phenylpropanoic acid is CC(C)CC(NC(=O)c1ccc(S(=O)(=O)c2cccs2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-methyl-2-[(4-thiophen-2-ylsulfonylbenzoyl)amino]pentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is AILJULAVKZRBOD-KEKNWZKVSA-N. The full InChI is InChI=1S/C26H28N2O6S2/c1-17(2)15-21(25(30)28-22(26(31)32)16-18-7-4-3-5-8-18)27-24(29)19-10-12-20(13-11-19)36(33,34)23-9-6-14-35-23/h3-14,17,21-22H,15-16H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)/t21?,22-/m0/s1.
What are the key properties of (2S)-2-[[4-methyl-2-[(4-thiophen-2-ylsulfonylbenzoyl)amino]pentanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[4-methyl-2-[(4-thiophen-2-ylsulfonylbenzoyl)amino]pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 528.65 g/mol, XLogP of 3.54, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-methyl-2-[(4-thiophen-2-ylsulfonylbenzoyl)amino]pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 143137910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).