5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid

C31H35N3O7 — CID 123855684

IUPAC5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(C2C=CC(c3ccccc3)=CC2)cc1
InChIInChI=1S/C31H35N3O7/c32-30(40)25(15-18-28(36)37)34-31(41)26(16-19-29(38)39)33-27(35)17-8-20-6-9-22(10-7-20)24-13-11-23(12-14-24)21-4-2-1-3-5-21/h1-7,9-13,24-26H,8,14-19H2,(H2,32,40)(H,33,35)(H,34,41)(H,36,37)(H,38,39)
InChIKeyDEYWKRNTRCUJKV-UHFFFAOYSA-N
MW561.64 g/mol
LogP2.93
Rot. Bonds15

About 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid

5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 123855684) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
PubChem CID123855684
Molecular FormulaC31H35N3O7
Molecular Weight561.64 g/mol
Exact Mass561.25
IUPAC Name5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(C2C=CC(c3ccccc3)=CC2)cc1
InChIInChI=1S/C31H35N3O7/c32-30(40)25(15-18-28(36)37)34-31(41)26(16-19-29(38)39)33-27(35)17-8-20-6-9-22(10-7-20)24-13-11-23(12-14-24)21-4-2-1-3-5-21/h1-7,9-13,24-26H,8,14-19H2,(H2,32,40)(H,33,35)(H,34,41)(H,36,37)(H,38,39)
InChIKeyDEYWKRNTRCUJKV-UHFFFAOYSA-N
XLogP2.93
TPSA175.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohexa-1,5-dien-1-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 123626823
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50992043
(4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
CID 130215550
5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075673
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(phenoxymethyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50991967
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215507
5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075178
6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid
CID 123783597
5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
CID 71075276
(4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71108952

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid (CID 123855684) is 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid is NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(C2C=CC(c3ccccc3)=CC2)cc1.
What is the InChIKey of 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is DEYWKRNTRCUJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O7/c32-30(40)25(15-18-28(36)37)34-31(41)26(16-19-29(38)39)33-27(35)17-8-20-6-9-22(10-7-20)24-13-11-23(12-14-24)21-4-2-1-3-5-21/h1-7,9-13,24-26H,8,14-19H2,(H2,32,40)(H,33,35)(H,34,41)(H,36,37)(H,38,39).
What are the key properties of 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 561.64 g/mol, XLogP of 2.93, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123855684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).