4-acetamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid

C30H34N4O6 — CID 22994192

IUPAC4-acetamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid
SMILESCOc1cc(CC(=O)Nc2cccc(C(CCC(=O)O)NC(C)=O)c2)ccc1NC(=O)N(C)c1ccccc1C
InChIInChI=1S/C30H34N4O6/c1-19-8-5-6-11-26(19)34(3)30(39)33-25-13-12-21(16-27(25)40-4)17-28(36)32-23-10-7-9-22(18-23)24(31-20(2)35)14-15-29(37)38/h5-13,16,18,24H,14-15,17H2,1-4H3,(H,31,35)(H,32,36)(H,33,39)(H,37,38)
InChIKeySQJIGAVORKZNKK-UHFFFAOYSA-N
MW546.62 g/mol
LogP4.90
Rot. Bonds11

About 4-acetamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid

4-acetamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid (PubChem CID 22994192) has the molecular formula C30H34N4O6 and a molecular weight of 546.62 g/mol. Its IUPAC name is 4-acetamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-acetamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid
PubChem CID22994192
Molecular FormulaC30H34N4O6
Molecular Weight546.62 g/mol
Exact Mass546.25
IUPAC Name4-acetamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid
SMILESCOc1cc(CC(=O)Nc2cccc(C(CCC(=O)O)NC(C)=O)c2)ccc1NC(=O)N(C)c1ccccc1C
InChIInChI=1S/C30H34N4O6/c1-19-8-5-6-11-26(19)34(3)30(39)33-25-13-12-21(16-27(25)40-4)17-28(36)32-23-10-7-9-22(18-23)24(31-20(2)35)14-15-29(37)38/h5-13,16,18,24H,14-15,17H2,1-4H3,(H,31,35)(H,32,36)(H,33,39)(H,37,38)
InChIKeySQJIGAVORKZNKK-UHFFFAOYSA-N
XLogP4.90
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid
CID 22994292
3-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]-methylamino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
CID 22994190
4-[[3-acetamido-3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propyl]-methylamino]butanoic acid
CID 70077931
3-acetamido-3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid
CID 18404668
4-methoxy-4-[3-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid
CID 22994263
4-[4-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 18551084
3-[[2-acetamido-2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]-benzylamino]propanoic acid
CID 70086994
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-acetamido-3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]-methylamino]phenyl]propanoic acid
CID 22994312
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-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 18404605

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid?
The IUPAC name of 4-acetamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid (CID 22994192) is 4-acetamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 4-acetamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid?
The canonical SMILES for 4-acetamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid is COc1cc(CC(=O)Nc2cccc(C(CCC(=O)O)NC(C)=O)c2)ccc1NC(=O)N(C)c1ccccc1C.
What is the InChIKey of 4-acetamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid?
The InChIKey is SQJIGAVORKZNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O6/c1-19-8-5-6-11-26(19)34(3)30(39)33-25-13-12-21(16-27(25)40-4)17-28(36)32-23-10-7-9-22(18-23)24(31-20(2)35)14-15-29(37)38/h5-13,16,18,24H,14-15,17H2,1-4H3,(H,31,35)(H,32,36)(H,33,39)(H,37,38).
What are the key properties of 4-acetamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid?
4-acetamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid has a molecular weight of 546.62 g/mol, XLogP of 4.90, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 22994192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).