5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid

C26H34N4O5 — CID 58789915

IUPAC5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
SMILESNCCCC[C@@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCC(=O)O)C(N)=O
InChIInChI=1S/C26H34N4O5/c27-16-5-4-9-21(25(28)34)30-26(35)22(29-23(31)10-6-11-24(32)33)17-18-12-14-20(15-13-18)19-7-2-1-3-8-19/h1-3,7-8,12-15,21-22H,4-6,9-11,16-17,27H2,(H2,28,34)(H,29,31)(H,30,35)(H,32,33)/t21-,22-/m1/s1
InChIKeyYPTQZTRDVQQAFV-FGZHOGPDSA-N
MW482.58 g/mol
LogP1.73
Rot. Bonds15

About 5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid

5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 58789915) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
PubChem CID58789915
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
SMILESNCCCC[C@@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCC(=O)O)C(N)=O
InChIInChI=1S/C26H34N4O5/c27-16-5-4-9-21(25(28)34)30-26(35)22(29-23(31)10-6-11-24(32)33)17-18-12-14-20(15-13-18)19-7-2-1-3-8-19/h1-3,7-8,12-15,21-22H,4-6,9-11,16-17,27H2,(H2,28,34)(H,29,31)(H,30,35)(H,32,33)/t21-,22-/m1/s1
InChIKeyYPTQZTRDVQQAFV-FGZHOGPDSA-N
XLogP1.73
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
CID 130215550
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 132566007
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 123313269
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-5-oxopentanoic acid
CID 10676715
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
5-[(1,5-diamino-1-oxopentan-2-yl)amino]-5-oxopentanoic acid
CID 172572063
(2S)-6-amino-2-[[2-[[(2R)-2-[[2-[4-(methylamino)butanoylamino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 163928544
(2S)-2-[[(2S)-2-acetamido-3-(4-anthracen-9-ylphenyl)propanoyl]amino]-6-aminohexanamide
CID 89061601
4-[[3-carboxy-1-[[2-[[2-[[2-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid
CID 174256511
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide
CID 166628472
N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,3,4,5,6-pentafluorobenzamide
CID 71613099

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid (CID 58789915) is 5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid is NCCCC[C@@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCC(=O)O)C(N)=O.
What is the InChIKey of 5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is YPTQZTRDVQQAFV-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H34N4O5/c27-16-5-4-9-21(25(28)34)30-26(35)22(29-23(31)10-6-11-24(32)33)17-18-12-14-20(15-13-18)19-7-2-1-3-8-19/h1-3,7-8,12-15,21-22H,4-6,9-11,16-17,27H2,(H2,28,34)(H,29,31)(H,30,35)(H,32,33)/t21-,22-/m1/s1.
What are the key properties of 5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid?
5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 482.58 g/mol, XLogP of 1.73, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 58789915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).