5-[3-(1H-imidazol-2-yl)naphthalen-2-yl]oxy-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid

C34H38N4O6 — CID 54398238

IUPAC5-[3-(1H-imidazol-2-yl)naphthalen-2-yl]oxy-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid
SMILESCC(C)C(CC(=O)NCCCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)COc1cc2ccccc2cc1-c1ncc[nH]1
InChIInChI=1S/C34H38N4O6/c1-22(2)26(19-31(40)35-14-8-11-23-9-4-3-5-10-23)34(43)38-28(20-32(41)42)29(39)21-44-30-18-25-13-7-6-12-24(25)17-27(30)33-36-15-16-37-33/h3-7,9-10,12-13,15-18,22,26,28H,8,11,14,19-21H2,1-2H3,(H,35,40)(H,36,37)(H,38,43)(H,41,42)
InChIKeyVLNYIOYVRRRCER-UHFFFAOYSA-N
MW598.70 g/mol
LogP4.55
Rot. Bonds16

About 5-[3-(1H-imidazol-2-yl)naphthalen-2-yl]oxy-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid

5-[3-(1H-imidazol-2-yl)naphthalen-2-yl]oxy-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid (PubChem CID 54398238) has the molecular formula C34H38N4O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is 5-[3-(1H-imidazol-2-yl)naphthalen-2-yl]oxy-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[3-(1H-imidazol-2-yl)naphthalen-2-yl]oxy-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid
PubChem CID54398238
Molecular FormulaC34H38N4O6
Molecular Weight598.70 g/mol
Exact Mass598.28
IUPAC Name5-[3-(1H-imidazol-2-yl)naphthalen-2-yl]oxy-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid
SMILESCC(C)C(CC(=O)NCCCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)COc1cc2ccccc2cc1-c1ncc[nH]1
InChIInChI=1S/C34H38N4O6/c1-22(2)26(19-31(40)35-14-8-11-23-9-4-3-5-10-23)34(43)38-28(20-32(41)42)29(39)21-44-30-18-25-13-7-6-12-24(25)17-27(30)33-36-15-16-37-33/h3-7,9-10,12-13,15-18,22,26,28H,8,11,14,19-21H2,1-2H3,(H,35,40)(H,36,37)(H,38,43)(H,41,42)
InChIKeyVLNYIOYVRRRCER-UHFFFAOYSA-N
XLogP4.55
TPSA150.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.70
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[3-(1H-imidazol-2-yl)naphthalen-2-yl]oxy-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid with MolForge

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Related Compounds

4-oxo-5-(2-oxochromen-6-yl)oxy-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid
CID 54020610
(3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid
CID 87950501
4-oxo-3-[[4-oxo-4-(2-phenylethylamino)-2-propan-2-ylbutanoyl]amino]-5-(3-phenylpropylsulfanyl)pentanoic acid
CID 54566555
(3S)-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 59123821
3-(ethylamino)-N-(3-phenylpropyl)butanamide
CID 62839193
3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid
CID 70045653
2-[2-(8-hydroxyquinolin-6-yl)-5-(3-phenylpropylcarbamoyl)phenoxy]acetic acid
CID 176554971
N-(3-phenylpropyl)-2-sulfanylpropanamide
CID 107023594
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
1-[1-(4-methoxyphenyl)-2-methylpropyl]-3-(3-phenylpropyl)urea
CID 134042561
(3S)-4-oxo-3-[[(2R)-2-[[2-oxo-2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 25181415
(3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 44570336

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1H-imidazol-2-yl)naphthalen-2-yl]oxy-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid?
The IUPAC name of 5-[3-(1H-imidazol-2-yl)naphthalen-2-yl]oxy-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid (CID 54398238) is 5-[3-(1H-imidazol-2-yl)naphthalen-2-yl]oxy-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[3-(1H-imidazol-2-yl)naphthalen-2-yl]oxy-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid?
The canonical SMILES for 5-[3-(1H-imidazol-2-yl)naphthalen-2-yl]oxy-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid is CC(C)C(CC(=O)NCCCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)COc1cc2ccccc2cc1-c1ncc[nH]1.
What is the InChIKey of 5-[3-(1H-imidazol-2-yl)naphthalen-2-yl]oxy-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid?
The InChIKey is VLNYIOYVRRRCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O6/c1-22(2)26(19-31(40)35-14-8-11-23-9-4-3-5-10-23)34(43)38-28(20-32(41)42)29(39)21-44-30-18-25-13-7-6-12-24(25)17-27(30)33-36-15-16-37-33/h3-7,9-10,12-13,15-18,22,26,28H,8,11,14,19-21H2,1-2H3,(H,35,40)(H,36,37)(H,38,43)(H,41,42).
What are the key properties of 5-[3-(1H-imidazol-2-yl)naphthalen-2-yl]oxy-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid?
5-[3-(1H-imidazol-2-yl)naphthalen-2-yl]oxy-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid has a molecular weight of 598.70 g/mol, XLogP of 4.55, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1H-imidazol-2-yl)naphthalen-2-yl]oxy-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid is sourced from PubChem (CID 54398238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).