3-(4-phenylphenyl)-3-[[2-[2-[2-(pyridin-2-ylamino)propoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid

C30H30N4O5 — CID 91241523

IUPAC3-(4-phenylphenyl)-3-[[2-[2-[2-(pyridin-2-ylamino)propoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid
SMILESCC(COC(=O)C1(CC(=O)NC(CC(=O)O)c2ccc(-c3ccccc3)cc2)C=CC=N1)Nc1ccccn1
InChIInChI=1S/C30H30N4O5/c1-21(33-26-10-5-6-16-31-26)20-39-29(38)30(15-7-17-32-30)19-27(35)34-25(18-28(36)37)24-13-11-23(12-14-24)22-8-3-2-4-9-22/h2-17,21,25H,18-20H2,1H3,(H,31,33)(H,34,35)(H,36,37)
InChIKeyQKFNARWJUNJUHH-UHFFFAOYSA-N
MW526.59 g/mol
LogP4.19
Rot. Bonds12

About 3-(4-phenylphenyl)-3-[[2-[2-[2-(pyridin-2-ylamino)propoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid

3-(4-phenylphenyl)-3-[[2-[2-[2-(pyridin-2-ylamino)propoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid (PubChem CID 91241523) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-3-[[2-[2-[2-(pyridin-2-ylamino)propoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-phenylphenyl)-3-[[2-[2-[2-(pyridin-2-ylamino)propoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid
PubChem CID91241523
Molecular FormulaC30H30N4O5
Molecular Weight526.59 g/mol
Exact Mass526.22
IUPAC Name3-(4-phenylphenyl)-3-[[2-[2-[2-(pyridin-2-ylamino)propoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid
SMILESCC(COC(=O)C1(CC(=O)NC(CC(=O)O)c2ccc(-c3ccccc3)cc2)C=CC=N1)Nc1ccccn1
InChIInChI=1S/C30H30N4O5/c1-21(33-26-10-5-6-16-31-26)20-39-29(38)30(15-7-17-32-30)19-27(35)34-25(18-28(36)37)24-13-11-23(12-14-24)22-8-3-2-4-9-22/h2-17,21,25H,18-20H2,1H3,(H,31,33)(H,34,35)(H,36,37)
InChIKeyQKFNARWJUNJUHH-UHFFFAOYSA-N
XLogP4.19
TPSA129.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[2-[2-(pyridin-2-ylamino)ethoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid
CID 91093369
(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[2-(pyridin-2-ylamino)propoxycarbonylamino]acetyl]amino]propanoate
CID 87900887
3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoic acid
CID 69030271
3-acetamido-3-(4-phenylphenyl)propanoic acid
CID 63649905
3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 10276408
N-methyl-3-(pyridin-2-ylamino)butanamide
CID 126986948
3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]pentanoyl]amino]propanoic acid
CID 10229602
3-[[(2S)-5-amino-5-oxo-2-[4-(pyridin-2-ylamino)butanoylamino]pentanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10119305
3-[[(2R)-3-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10185588
3-[[(2S)-3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 12052654
3-[[(2R)-3-hydroxy-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 69029549
3-[[(2R)-4-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 69029244

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylphenyl)-3-[[2-[2-[2-(pyridin-2-ylamino)propoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-(4-phenylphenyl)-3-[[2-[2-[2-(pyridin-2-ylamino)propoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid (CID 91241523) is 3-(4-phenylphenyl)-3-[[2-[2-[2-(pyridin-2-ylamino)propoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-phenylphenyl)-3-[[2-[2-[2-(pyridin-2-ylamino)propoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-(4-phenylphenyl)-3-[[2-[2-[2-(pyridin-2-ylamino)propoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid is CC(COC(=O)C1(CC(=O)NC(CC(=O)O)c2ccc(-c3ccccc3)cc2)C=CC=N1)Nc1ccccn1.
What is the InChIKey of 3-(4-phenylphenyl)-3-[[2-[2-[2-(pyridin-2-ylamino)propoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid?
The InChIKey is QKFNARWJUNJUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-21(33-26-10-5-6-16-31-26)20-39-29(38)30(15-7-17-32-30)19-27(35)34-25(18-28(36)37)24-13-11-23(12-14-24)22-8-3-2-4-9-22/h2-17,21,25H,18-20H2,1H3,(H,31,33)(H,34,35)(H,36,37).
What are the key properties of 3-(4-phenylphenyl)-3-[[2-[2-[2-(pyridin-2-ylamino)propoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid?
3-(4-phenylphenyl)-3-[[2-[2-[2-(pyridin-2-ylamino)propoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid has a molecular weight of 526.59 g/mol, XLogP of 4.19, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylphenyl)-3-[[2-[2-[2-(pyridin-2-ylamino)propoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 91241523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).