4-oxo-5-(2-oxochromen-6-yl)oxy-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid

C30H34N2O8 — CID 54020610

IUPAC4-oxo-5-(2-oxochromen-6-yl)oxy-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)COc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C30H34N2O8/c1-19(2)23(16-27(34)31-14-6-9-20-7-4-3-5-8-20)30(38)32-24(17-28(35)36)25(33)18-39-22-11-12-26-21(15-22)10-13-29(37)40-26/h3-5,7-8,10-13,15,19,23-24H,6,9,14,16-18H2,1-2H3,(H,31,34)(H,32,38)(H,35,36)
InChIKeyKYRBICRKVFJCTO-UHFFFAOYSA-N
MW550.61 g/mol
LogP3.11
Rot. Bonds15

About 4-oxo-5-(2-oxochromen-6-yl)oxy-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid

4-oxo-5-(2-oxochromen-6-yl)oxy-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid (PubChem CID 54020610) has the molecular formula C30H34N2O8 and a molecular weight of 550.61 g/mol. Its IUPAC name is 4-oxo-5-(2-oxochromen-6-yl)oxy-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-oxo-5-(2-oxochromen-6-yl)oxy-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid
PubChem CID54020610
Molecular FormulaC30H34N2O8
Molecular Weight550.61 g/mol
Exact Mass550.23
IUPAC Name4-oxo-5-(2-oxochromen-6-yl)oxy-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)COc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C30H34N2O8/c1-19(2)23(16-27(34)31-14-6-9-20-7-4-3-5-8-20)30(38)32-24(17-28(35)36)25(33)18-39-22-11-12-26-21(15-22)10-13-29(37)40-26/h3-5,7-8,10-13,15,19,23-24H,6,9,14,16-18H2,1-2H3,(H,31,34)(H,32,38)(H,35,36)
InChIKeyKYRBICRKVFJCTO-UHFFFAOYSA-N
XLogP3.11
TPSA152.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
(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
6-phenacyloxychromen-2-one
CID 127037717
6-phenylmethoxychromen-2-one
CID 59816113
6-(2-oxopropoxy)chromen-2-one
CID 58420964
6-[2-oxo-2-(4-phenylphenyl)ethoxy]chromen-2-one
CID 127037718
N-[6-hydrazinyl-6-oxo-5-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]hexyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 102106076
N-[1-(5-methylfuran-2-yl)ethyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 46510251
N-benzhydryl-2-(2-oxochromen-7-yl)oxyacetamide
CID 2128769
6-(2-oxobutoxy)chromen-2-one
CID 90326922
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 7565223

Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-(2-oxochromen-6-yl)oxy-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid?
The IUPAC name of 4-oxo-5-(2-oxochromen-6-yl)oxy-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid (CID 54020610) is 4-oxo-5-(2-oxochromen-6-yl)oxy-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid.
What is the SMILES notation for 4-oxo-5-(2-oxochromen-6-yl)oxy-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid?
The canonical SMILES for 4-oxo-5-(2-oxochromen-6-yl)oxy-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)COc1ccc2oc(=O)ccc2c1.
What is the InChIKey of 4-oxo-5-(2-oxochromen-6-yl)oxy-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid?
The InChIKey is KYRBICRKVFJCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O8/c1-19(2)23(16-27(34)31-14-6-9-20-7-4-3-5-8-20)30(38)32-24(17-28(35)36)25(33)18-39-22-11-12-26-21(15-22)10-13-29(37)40-26/h3-5,7-8,10-13,15,19,23-24H,6,9,14,16-18H2,1-2H3,(H,31,34)(H,32,38)(H,35,36).
What are the key properties of 4-oxo-5-(2-oxochromen-6-yl)oxy-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid?
4-oxo-5-(2-oxochromen-6-yl)oxy-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid has a molecular weight of 550.61 g/mol, XLogP of 3.11, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-(2-oxochromen-6-yl)oxy-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid is sourced from PubChem (CID 54020610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).