3-[3-imidazol-1-ylpropyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid

C29H36N6O6 — CID 18315197

IUPAC3-[3-imidazol-1-ylpropyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid
SMILESCOc1cc(CC(=O)N(C)CC(=O)N(CCCn2ccnc2)CCC(=O)O)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C29H36N6O6/c1-21-7-4-5-8-23(21)31-29(40)32-24-10-9-22(17-25(24)41-3)18-26(36)33(2)19-27(37)35(15-11-28(38)39)14-6-13-34-16-12-30-20-34/h4-5,7-10,12,16-17,20H,6,11,13-15,18-19H2,1-3H3,(H,38,39)(H2,31,32,40)
InChIKeyJIPJOTFIEQIGIZ-UHFFFAOYSA-N
MW564.64 g/mol
LogP3.24
Rot. Bonds14

About 3-[3-imidazol-1-ylpropyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid

3-[3-imidazol-1-ylpropyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid (PubChem CID 18315197) has the molecular formula C29H36N6O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is 3-[3-imidazol-1-ylpropyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-imidazol-1-ylpropyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid
PubChem CID18315197
Molecular FormulaC29H36N6O6
Molecular Weight564.64 g/mol
Exact Mass564.27
IUPAC Name3-[3-imidazol-1-ylpropyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid
SMILESCOc1cc(CC(=O)N(C)CC(=O)N(CCCn2ccnc2)CCC(=O)O)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C29H36N6O6/c1-21-7-4-5-8-23(21)31-29(40)32-24-10-9-22(17-25(24)41-3)18-26(36)33(2)19-27(37)35(15-11-28(38)39)14-6-13-34-16-12-30-20-34/h4-5,7-10,12,16-17,20H,6,11,13-15,18-19H2,1-3H3,(H,38,39)(H2,31,32,40)
InChIKeyJIPJOTFIEQIGIZ-UHFFFAOYSA-N
XLogP3.24
TPSA146.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-imidazol-1-ylpropyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid?
The IUPAC name of 3-[3-imidazol-1-ylpropyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid (CID 18315197) is 3-[3-imidazol-1-ylpropyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-imidazol-1-ylpropyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[3-imidazol-1-ylpropyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid is COc1cc(CC(=O)N(C)CC(=O)N(CCCn2ccnc2)CCC(=O)O)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-[3-imidazol-1-ylpropyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid?
The InChIKey is JIPJOTFIEQIGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O6/c1-21-7-4-5-8-23(21)31-29(40)32-24-10-9-22(17-25(24)41-3)18-26(36)33(2)19-27(37)35(15-11-28(38)39)14-6-13-34-16-12-30-20-34/h4-5,7-10,12,16-17,20H,6,11,13-15,18-19H2,1-3H3,(H,38,39)(H2,31,32,40).
What are the key properties of 3-[3-imidazol-1-ylpropyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid?
3-[3-imidazol-1-ylpropyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid has a molecular weight of 564.64 g/mol, XLogP of 3.24, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-imidazol-1-ylpropyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 18315197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).