3-[[2-[2-[(6-methyl-2-pyridinyl)amino]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylphenyl)propanoic acid

C34H36N4O6 — CID 10218697

IUPAC3-[[2-[2-[(6-methyl-2-pyridinyl)amino]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCc1cccc(NCCOC(=O)NC(COCc2ccccc2)C(=O)NC(CC(=O)O)c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C34H36N4O6/c1-24-9-8-14-31(36-24)35-19-20-44-34(42)38-30(23-43-22-25-10-4-2-5-11-25)33(41)37-29(21-32(39)40)28-17-15-27(16-18-28)26-12-6-3-7-13-26/h2-18,29-30H,19-23H2,1H3,(H,35,36)(H,37,41)(H,38,42)(H,39,40)
InChIKeyTVRILALCOQQMKL-UHFFFAOYSA-N
MW596.68 g/mol
LogP5.11
Rot. Bonds15

About 3-[[2-[2-[(6-methyl-2-pyridinyl)amino]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylphenyl)propanoic acid

3-[[2-[2-[(6-methyl-2-pyridinyl)amino]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 10218697) has the molecular formula C34H36N4O6 and a molecular weight of 596.68 g/mol. Its IUPAC name is 3-[[2-[2-[(6-methyl-2-pyridinyl)amino]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-[(6-methyl-2-pyridinyl)amino]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID10218697
Molecular FormulaC34H36N4O6
Molecular Weight596.68 g/mol
Exact Mass596.26
IUPAC Name3-[[2-[2-[(6-methyl-2-pyridinyl)amino]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCc1cccc(NCCOC(=O)NC(COCc2ccccc2)C(=O)NC(CC(=O)O)c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C34H36N4O6/c1-24-9-8-14-31(36-24)35-19-20-44-34(42)38-30(23-43-22-25-10-4-2-5-11-25)33(41)37-29(21-32(39)40)28-17-15-27(16-18-28)26-12-6-3-7-13-26/h2-18,29-30H,19-23H2,1H3,(H,35,36)(H,37,41)(H,38,42)(H,39,40)
InChIKeyTVRILALCOQQMKL-UHFFFAOYSA-N
XLogP5.11
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[(6-methyl-2-pyridinyl)amino]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of 3-[[2-[2-[(6-methyl-2-pyridinyl)amino]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 10218697) is 3-[[2-[2-[(6-methyl-2-pyridinyl)amino]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for 3-[[2-[2-[(6-methyl-2-pyridinyl)amino]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for 3-[[2-[2-[(6-methyl-2-pyridinyl)amino]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylphenyl)propanoic acid is Cc1cccc(NCCOC(=O)NC(COCc2ccccc2)C(=O)NC(CC(=O)O)c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of 3-[[2-[2-[(6-methyl-2-pyridinyl)amino]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is TVRILALCOQQMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O6/c1-24-9-8-14-31(36-24)35-19-20-44-34(42)38-30(23-43-22-25-10-4-2-5-11-25)33(41)37-29(21-32(39)40)28-17-15-27(16-18-28)26-12-6-3-7-13-26/h2-18,29-30H,19-23H2,1H3,(H,35,36)(H,37,41)(H,38,42)(H,39,40).
What are the key properties of 3-[[2-[2-[(6-methyl-2-pyridinyl)amino]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylphenyl)propanoic acid?
3-[[2-[2-[(6-methyl-2-pyridinyl)amino]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 596.68 g/mol, XLogP of 5.11, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[(6-methyl-2-pyridinyl)amino]ethoxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 10218697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).