3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]-2-methylpropanoic acid

C29H37N5O5 — CID 10208911

IUPAC3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]-2-methylpropanoic acid
SMILESCOc1cc(CC(=O)NC(CC(C)C)c2cn(CC(C)C(=O)O)cn2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C29H37N5O5/c1-18(2)12-24(25-16-34(17-30-25)15-20(4)28(36)37)31-27(35)14-21-10-11-23(26(13-21)39-5)33-29(38)32-22-9-7-6-8-19(22)3/h6-11,13,16-18,20,24H,12,14-15H2,1-5H3,(H,31,35)(H,36,37)(H2,32,33,38)
InChIKeySUWHBYDKECQUTK-UHFFFAOYSA-N
MW535.65 g/mol
LogP5.01
Rot. Bonds12

About 3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]-2-methylpropanoic acid

3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]-2-methylpropanoic acid (PubChem CID 10208911) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is 3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]-2-methylpropanoic acid
PubChem CID10208911
Molecular FormulaC29H37N5O5
Molecular Weight535.65 g/mol
Exact Mass535.28
IUPAC Name3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]-2-methylpropanoic acid
SMILESCOc1cc(CC(=O)NC(CC(C)C)c2cn(CC(C)C(=O)O)cn2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C29H37N5O5/c1-18(2)12-24(25-16-34(17-30-25)15-20(4)28(36)37)31-27(35)14-21-10-11-23(26(13-21)39-5)33-29(38)32-22-9-7-6-8-19(22)3/h6-11,13,16-18,20,24H,12,14-15H2,1-5H3,(H,31,35)(H,36,37)(H2,32,33,38)
InChIKeySUWHBYDKECQUTK-UHFFFAOYSA-N
XLogP5.01
TPSA134.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.01
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-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]-2-methylpropanoic acid (CID 10208911) is 3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]-2-methylpropanoic acid is COc1cc(CC(=O)NC(CC(C)C)c2cn(CC(C)C(=O)O)cn2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]-2-methylpropanoic acid?
The InChIKey is SUWHBYDKECQUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-18(2)12-24(25-16-34(17-30-25)15-20(4)28(36)37)31-27(35)14-21-10-11-23(26(13-21)39-5)33-29(38)32-22-9-7-6-8-19(22)3/h6-11,13,16-18,20,24H,12,14-15H2,1-5H3,(H,31,35)(H,36,37)(H2,32,33,38).
What are the key properties of 3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]-2-methylpropanoic acid?
3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]-2-methylpropanoic acid has a molecular weight of 535.65 g/mol, XLogP of 5.01, 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-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 10208911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).