3-acetamido-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid

C27H29N5O6 — CID 18404668

IUPAC3-acetamido-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid
SMILESCOc1cc(CC(=O)Nc2ccc(C(CC(=O)O)NC(C)=O)nc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C27H29N5O6/c1-16-6-4-5-7-20(16)31-27(37)32-22-10-8-18(12-24(22)38-3)13-25(34)30-19-9-11-21(28-15-19)23(14-26(35)36)29-17(2)33/h4-12,15,23H,13-14H2,1-3H3,(H,29,33)(H,30,34)(H,35,36)(H2,31,32,37)
InChIKeyJMZDCDHHVOWMJW-UHFFFAOYSA-N
MW519.56 g/mol
LogP3.88
Rot. Bonds10

About 3-acetamido-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid

3-acetamido-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid (PubChem CID 18404668) has the molecular formula C27H29N5O6 and a molecular weight of 519.56 g/mol. Its IUPAC name is 3-acetamido-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-acetamido-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid
PubChem CID18404668
Molecular FormulaC27H29N5O6
Molecular Weight519.56 g/mol
Exact Mass519.21
IUPAC Name3-acetamido-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid
SMILESCOc1cc(CC(=O)Nc2ccc(C(CC(=O)O)NC(C)=O)nc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C27H29N5O6/c1-16-6-4-5-7-20(16)31-27(37)32-22-10-8-18(12-24(22)38-3)13-25(34)30-19-9-11-21(28-15-19)23(14-26(35)36)29-17(2)33/h4-12,15,23H,13-14H2,1-3H3,(H,29,33)(H,30,34)(H,35,36)(H2,31,32,37)
InChIKeyJMZDCDHHVOWMJW-UHFFFAOYSA-N
XLogP3.88
TPSA158.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-aminoacetyl)amino]-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid
CID 18404514
4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]carbamoyl]benzoic acid
CID 18404539
5-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]ethyl]-methylamino]-5-oxopentanoic acid
CID 18404517
3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 18404502
3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 18404605
3-[[(1R)-2-carboxy-1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]ethyl]carbamoyl]pyridine-4-carboxylic acid
CID 54129637
3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(phenacylamino)propanoic acid
CID 70103962
3-[(3-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid
CID 70089640
3-[5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]-3-[(2-morpholin-4-ylacetyl)amino]propanoic acid
CID 18404524
3-[(1-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid
CID 70086900
methyl (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-[[2-(2-methoxy-2-oxoethoxy)acetyl]amino]propanoate
CID 57239438
4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]ethyl]-methylcarbamoyl]benzoic acid
CID 18404723

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-acetamido-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid (CID 18404668) is 3-acetamido-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-acetamido-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-acetamido-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid is COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)NC(C)=O)nc2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-acetamido-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid?
The InChIKey is JMZDCDHHVOWMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O6/c1-16-6-4-5-7-20(16)31-27(37)32-22-10-8-18(12-24(22)38-3)13-25(34)30-19-9-11-21(28-15-19)23(14-26(35)36)29-17(2)33/h4-12,15,23H,13-14H2,1-3H3,(H,29,33)(H,30,34)(H,35,36)(H2,31,32,37).
What are the key properties of 3-acetamido-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid?
3-acetamido-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid has a molecular weight of 519.56 g/mol, XLogP of 3.88, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 18404668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).