4-[[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-3-ylbutanoyl]amino]pentanoyl]amino]benzoic acid

C25H32N2O6S — CID 70082537

IUPAC4-[[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-3-ylbutanoyl]amino]pentanoyl]amino]benzoic acid
SMILESCC(C)C[C@H](NC(=O)C(CC(=O)OC(C)(C)C)c1ccsc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H32N2O6S/c1-15(2)12-20(23(30)26-18-8-6-16(7-9-18)24(31)32)27-22(29)19(17-10-11-34-14-17)13-21(28)33-25(3,4)5/h6-11,14-15,19-20H,12-13H2,1-5H3,(H,26,30)(H,27,29)(H,31,32)/t19?,20-/m0/s1
InChIKeyPSNMEQOILDVQQV-ANYOKISRSA-N
MW488.61 g/mol
LogP4.43
Rot. Bonds10

About 4-[[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-3-ylbutanoyl]amino]pentanoyl]amino]benzoic acid

4-[[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-3-ylbutanoyl]amino]pentanoyl]amino]benzoic acid (PubChem CID 70082537) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-[[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-3-ylbutanoyl]amino]pentanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-3-ylbutanoyl]amino]pentanoyl]amino]benzoic acid
PubChem CID70082537
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name4-[[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-3-ylbutanoyl]amino]pentanoyl]amino]benzoic acid
SMILESCC(C)C[C@H](NC(=O)C(CC(=O)OC(C)(C)C)c1ccsc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H32N2O6S/c1-15(2)12-20(23(30)26-18-8-6-16(7-9-18)24(31)32)27-22(29)19(17-10-11-34-14-17)13-21(28)33-25(3,4)5/h6-11,14-15,19-20H,12-13H2,1-5H3,(H,26,30)(H,27,29)(H,31,32)/t19?,20-/m0/s1
InChIKeyPSNMEQOILDVQQV-ANYOKISRSA-N
XLogP4.43
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-3-ylbutanoyl]amino]pentanoyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
tert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane
CID 143931408
4-[[3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxo-3-thiophen-3-ylbutanoic acid
CID 18380363
4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino](113C)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 91337202
4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid
CID 10390565
(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid
CID 129366888
methyl 2-amino-4-[(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-2-ylbutanoyl]amino]pentanoyl]benzoate
CID 142641713
(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid
CID 159219949
4-[[(E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 102017188
4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514033
4-[[4-methyl-2-[[2-(nitromethyl)-5-phenylpentanoyl]amino]pentanoyl]amino]benzoic acid
CID 141017607

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-3-ylbutanoyl]amino]pentanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-3-ylbutanoyl]amino]pentanoyl]amino]benzoic acid (CID 70082537) is 4-[[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-3-ylbutanoyl]amino]pentanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-3-ylbutanoyl]amino]pentanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-3-ylbutanoyl]amino]pentanoyl]amino]benzoic acid is CC(C)C[C@H](NC(=O)C(CC(=O)OC(C)(C)C)c1ccsc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-3-ylbutanoyl]amino]pentanoyl]amino]benzoic acid?
The InChIKey is PSNMEQOILDVQQV-ANYOKISRSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-15(2)12-20(23(30)26-18-8-6-16(7-9-18)24(31)32)27-22(29)19(17-10-11-34-14-17)13-21(28)33-25(3,4)5/h6-11,14-15,19-20H,12-13H2,1-5H3,(H,26,30)(H,27,29)(H,31,32)/t19?,20-/m0/s1.
What are the key properties of 4-[[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-3-ylbutanoyl]amino]pentanoyl]amino]benzoic acid?
4-[[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-3-ylbutanoyl]amino]pentanoyl]amino]benzoic acid has a molecular weight of 488.61 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-3-ylbutanoyl]amino]pentanoyl]amino]benzoic acid is sourced from PubChem (CID 70082537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).