4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoic acid

C29H27N5O5S — CID 59991852

IUPAC4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(Cc2cscn2)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H27N5O5S/c1-18-4-2-3-5-24(18)34-29(39)32-22-10-6-19(7-11-22)14-26(35)33-25(15-23-16-40-17-30-23)27(36)31-21-12-8-20(9-13-21)28(37)38/h2-13,16-17,25H,14-15H2,1H3,(H,31,36)(H,33,35)(H,37,38)(H2,32,34,39)
InChIKeyAUZQBKSXWJSALT-UHFFFAOYSA-N
MW557.63 g/mol
LogP4.70
Rot. Bonds10

About 4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoic acid

4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoic acid (PubChem CID 59991852) has the molecular formula C29H27N5O5S and a molecular weight of 557.63 g/mol. Its IUPAC name is 4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoic acid
PubChem CID59991852
Molecular FormulaC29H27N5O5S
Molecular Weight557.63 g/mol
Exact Mass557.17
IUPAC Name4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(Cc2cscn2)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H27N5O5S/c1-18-4-2-3-5-24(18)34-29(39)32-22-10-6-19(7-11-22)14-26(35)33-25(15-23-16-40-17-30-23)27(36)31-21-12-8-20(9-13-21)28(37)38/h2-13,16-17,25H,14-15H2,1H3,(H,31,36)(H,33,35)(H,37,38)(H2,32,34,39)
InChIKeyAUZQBKSXWJSALT-UHFFFAOYSA-N
XLogP4.70
TPSA149.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 54.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid
CID 10230611
4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid
CID 10165378
2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 10916868
4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid
CID 63825574
4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid
CID 10164775
4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid
CID 21032484
(2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
CID 71192697
(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 54561249
4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid
CID 10280127
ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 158565668
4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid
CID 23511879
3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
CID 23511700

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoic acid (CID 59991852) is 4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(Cc2cscn2)C(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoic acid?
The InChIKey is AUZQBKSXWJSALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O5S/c1-18-4-2-3-5-24(18)34-29(39)32-22-10-6-19(7-11-22)14-26(35)33-25(15-23-16-40-17-30-23)27(36)31-21-12-8-20(9-13-21)28(37)38/h2-13,16-17,25H,14-15H2,1H3,(H,31,36)(H,33,35)(H,37,38)(H2,32,34,39).
What are the key properties of 4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoic acid?
4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoic acid has a molecular weight of 557.63 g/mol, XLogP of 4.70, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 59991852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).