3-(4-phenylphenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid

C27H30N4O4 — CID 10096459

IUPAC3-(4-phenylphenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H30N4O4/c32-25(11-5-7-17-29-24-10-4-6-16-28-24)30-19-26(33)31-23(18-27(34)35)22-14-12-21(13-15-22)20-8-2-1-3-9-20/h1-4,6,8-10,12-16,23H,5,7,11,17-19H2,(H,28,29)(H,30,32)(H,31,33)(H,34,35)
InChIKeyOTRLSMNUUKTGCC-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.78
Rot. Bonds13

About 3-(4-phenylphenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid

3-(4-phenylphenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid (PubChem CID 10096459) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-phenylphenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid
PubChem CID10096459
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name3-(4-phenylphenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H30N4O4/c32-25(11-5-7-17-29-24-10-4-6-16-28-24)30-19-26(33)31-23(18-27(34)35)22-14-12-21(13-15-22)20-8-2-1-3-9-20/h1-4,6,8-10,12-16,23H,5,7,11,17-19H2,(H,28,29)(H,30,32)(H,31,33)(H,34,35)
InChIKeyOTRLSMNUUKTGCC-UHFFFAOYSA-N
XLogP3.78
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Difenpiramide
CID 100472
3-[4-[3-[3-(Cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]-3-methylbutanoic acid
CID 9869820
(7-{[4-(Pyridin-2-ylamino)-butyrylamino]-methyl}-6,9-dihydro-5H-benzocyclohepten-5-yl)-acetic acid
CID 9930471
(7-{[5-(Pyridin-2-ylamino)-pentanoylamino]-methyl}-6,9-dihydro-5H-benzocyclohepten-5-yl)-acetic acid
CID 10069974
3-[4-[3-[3-(Cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]-2,2-dimethylpropanoic acid
CID 10254618
3-{2-[4-(4-Methyl-pyridin-2-ylamino)-butyrylamino]-acetylamino}-3-(4-naphthalen-1-yl-phenyl)-propionic acid
CID 10392074
3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-pyrrolidin-1-yl}-acetylamino)-3-pyridin-3-yl-propionic acid
CID 10456473
3-(3,5-Dichloro-phenyl)-3-{2-[5-(4-methyl-pyridin-2-ylamino)-pentanoylamino]-acetylamino}-propionic acid
CID 10994476
(S)-3-{2-Oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-imidazolidin-1-yl}-3-pyridin-3-yl-propionic acid
CID 11122429
(S)-3-(2-{(R)-2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-pyrrolidin-1-yl}-acetylamino)-3-pyridin-3-yl-propionic acid
CID 11744536
(3S)-3-[[2-[6-cyclopropyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)-1-pyridinyl]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 44296519
(3S)-3-[[2-[6-methyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)-1-pyridinyl]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 44296532

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylphenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid?
The IUPAC name of 3-(4-phenylphenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid (CID 10096459) is 3-(4-phenylphenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-phenylphenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-(4-phenylphenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid is O=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(4-phenylphenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid?
The InChIKey is OTRLSMNUUKTGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c32-25(11-5-7-17-29-24-10-4-6-16-28-24)30-19-26(33)31-23(18-27(34)35)22-14-12-21(13-15-22)20-8-2-1-3-9-20/h1-4,6,8-10,12-16,23H,5,7,11,17-19H2,(H,28,29)(H,30,32)(H,31,33)(H,34,35).
What are the key properties of 3-(4-phenylphenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid?
3-(4-phenylphenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid has a molecular weight of 474.56 g/mol, XLogP of 3.78, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylphenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 10096459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).