3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(pyridin-4-ylmethyl)amino]propanoic acid

C28H31N5O6 — CID 18315194

IUPAC3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(pyridin-4-ylmethyl)amino]propanoic acid
SMILESCOc1cc(CC(=O)NCC(=O)N(CCC(=O)O)Cc2ccncc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H31N5O6/c1-19-5-3-4-6-22(19)31-28(38)32-23-8-7-21(15-24(23)39-2)16-25(34)30-17-26(35)33(14-11-27(36)37)18-20-9-12-29-13-10-20/h3-10,12-13,15H,11,14,16-18H2,1-2H3,(H,30,34)(H,36,37)(H2,31,32,38)
InChIKeyIPANWGXQYMVWLM-UHFFFAOYSA-N
MW533.59 g/mol
LogP3.20
Rot. Bonds12

About 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(pyridin-4-ylmethyl)amino]propanoic acid

3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(pyridin-4-ylmethyl)amino]propanoic acid (PubChem CID 18315194) has the molecular formula C28H31N5O6 and a molecular weight of 533.59 g/mol. Its IUPAC name is 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(pyridin-4-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(pyridin-4-ylmethyl)amino]propanoic acid
PubChem CID18315194
Molecular FormulaC28H31N5O6
Molecular Weight533.59 g/mol
Exact Mass533.23
IUPAC Name3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(pyridin-4-ylmethyl)amino]propanoic acid
SMILESCOc1cc(CC(=O)NCC(=O)N(CCC(=O)O)Cc2ccncc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H31N5O6/c1-19-5-3-4-6-22(19)31-28(38)32-23-8-7-21(15-24(23)39-2)16-25(34)30-17-26(35)33(14-11-27(36)37)18-20-9-12-29-13-10-20/h3-10,12-13,15H,11,14,16-18H2,1-2H3,(H,30,34)(H,36,37)(H2,31,32,38)
InChIKeyIPANWGXQYMVWLM-UHFFFAOYSA-N
XLogP3.20
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[5-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 71534760
4-[[5-[4-[(2-Ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 46927785
N'-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(2-methoxyphenyl)-N'-pyridin-3-yloxamide
CID 3220063
1-[2-(3-Methoxyphenyl)acetyl]-7-phenyl-8-[(pyridin-4-YL)methyl]-1,4,8-triazacycloundecan-5-one
CID 110201892
N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-2-(3-methoxyanilino)acetamide;2,2,2-trifluoroacetic acid
CID 117077076
3-{1-[2-(3-Methoxyphenyl)acetyl]azetidin-3-YL}-1-phenyl-3-[(pyridin-2-YL)methyl]urea
CID 124071834
6-[[(2S)-1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 9806768
6-[[1-[2-[4-[(2-Fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 23512130
methyl 2-[[1-[4-[N'-(2-fluorophenyl)ureido]-3-methoxyphenylacetyl]-2-pyrrolidinyl]methoxy]pyridine-5-carboxylate
CID 69333525
3-[4-[[2-[3-Methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 69536253
(2,2,2-Trifluoroacetyl) 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoate
CID 87880009
2-[4-[(Z)-[3-fluoro-6-methyl-7-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]cyclopenta[c]pyridin-5-ylidene]methyl]-2-methoxyanilino]acetic acid
CID 151608042

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(pyridin-4-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(pyridin-4-ylmethyl)amino]propanoic acid (CID 18315194) is 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(pyridin-4-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(pyridin-4-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(pyridin-4-ylmethyl)amino]propanoic acid is COc1cc(CC(=O)NCC(=O)N(CCC(=O)O)Cc2ccncc2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(pyridin-4-ylmethyl)amino]propanoic acid?
The InChIKey is IPANWGXQYMVWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O6/c1-19-5-3-4-6-22(19)31-28(38)32-23-8-7-21(15-24(23)39-2)16-25(34)30-17-26(35)33(14-11-27(36)37)18-20-9-12-29-13-10-20/h3-10,12-13,15H,11,14,16-18H2,1-2H3,(H,30,34)(H,36,37)(H2,31,32,38).
What are the key properties of 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(pyridin-4-ylmethyl)amino]propanoic acid?
3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(pyridin-4-ylmethyl)amino]propanoic acid has a molecular weight of 533.59 g/mol, XLogP of 3.20, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(pyridin-4-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 18315194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).