3-[4-[1-[[2-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid

C27H33N5O5 — CID 18313945

IUPAC3-[4-[1-[[2-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
SMILESCOc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(CC(C)C)c2cn(CCC(=O)O)cn2)cc1
InChIInChI=1S/C27H33N5O5/c1-18(2)14-22(23-16-32(17-28-23)13-12-26(34)35)30-25(33)15-19-8-10-20(11-9-19)29-27(36)31-21-6-4-5-7-24(21)37-3/h4-11,16-18,22H,12-15H2,1-3H3,(H,30,33)(H,34,35)(H2,29,31,36)
InChIKeyNMAIHABUSSMVOG-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.46
Rot. Bonds12

About 3-[4-[1-[[2-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid

3-[4-[1-[[2-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid (PubChem CID 18313945) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is 3-[4-[1-[[2-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-[[2-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
PubChem CID18313945
Molecular FormulaC27H33N5O5
Molecular Weight507.59 g/mol
Exact Mass507.25
IUPAC Name3-[4-[1-[[2-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
SMILESCOc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(CC(C)C)c2cn(CCC(=O)O)cn2)cc1
InChIInChI=1S/C27H33N5O5/c1-18(2)14-22(23-16-32(17-28-23)13-12-26(34)35)30-25(33)15-19-8-10-20(11-9-19)29-27(36)31-21-6-4-5-7-24(21)37-3/h4-11,16-18,22H,12-15H2,1-3H3,(H,30,33)(H,34,35)(H2,29,31,36)
InChIKeyNMAIHABUSSMVOG-UHFFFAOYSA-N
XLogP4.46
TPSA134.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[2-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[1-[[2-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid (CID 18313945) is 3-[4-[1-[[2-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[1-[[2-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[1-[[2-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid is COc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(CC(C)C)c2cn(CCC(=O)O)cn2)cc1.
What is the InChIKey of 3-[4-[1-[[2-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?
The InChIKey is NMAIHABUSSMVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-18(2)14-22(23-16-32(17-28-23)13-12-26(34)35)30-25(33)15-19-8-10-20(11-9-19)29-27(36)31-21-6-4-5-7-24(21)37-3/h4-11,16-18,22H,12-15H2,1-3H3,(H,30,33)(H,34,35)(H2,29,31,36).
What are the key properties of 3-[4-[1-[[2-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?
3-[4-[1-[[2-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid has a molecular weight of 507.59 g/mol, XLogP of 4.46, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[2-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid is sourced from PubChem (CID 18313945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).