5-amino-4-[(4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carbonyl)amino]-5-oxopentanoic acid

C22H24N2O7 — CID 3858724

IUPAC5-amino-4-[(4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carbonyl)amino]-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)NC(=O)C1=CC(Oc2cccc3ccccc23)C(O)C(O)C1
InChIInChI=1S/C22H24N2O7/c23-21(29)15(8-9-19(26)27)24-22(30)13-10-16(25)20(28)18(11-13)31-17-7-3-5-12-4-1-2-6-14(12)17/h1-7,11,15-16,18,20,25,28H,8-10H2,(H2,23,29)(H,24,30)(H,26,27)
InChIKeyFRSRXXWIGURHEF-UHFFFAOYSA-N
MW428.44 g/mol
LogP0.47
Rot. Bonds8

About 5-amino-4-[(4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carbonyl)amino]-5-oxopentanoic acid

5-amino-4-[(4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carbonyl)amino]-5-oxopentanoic acid (PubChem CID 3858724) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is 5-amino-4-[(4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carbonyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-[(4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carbonyl)amino]-5-oxopentanoic acid
PubChem CID3858724
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name5-amino-4-[(4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carbonyl)amino]-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)NC(=O)C1=CC(Oc2cccc3ccccc23)C(O)C(O)C1
InChIInChI=1S/C22H24N2O7/c23-21(29)15(8-9-19(26)27)24-22(30)13-10-16(25)20(28)18(11-13)31-17-7-3-5-12-4-1-2-6-14(12)17/h1-7,11,15-16,18,20,25,28H,8-10H2,(H2,23,29)(H,24,30)(H,26,27)
InChIKeyFRSRXXWIGURHEF-UHFFFAOYSA-N
XLogP0.47
TPSA159.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 50.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 5-amino-4-[(4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carbonyl)amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(3-amino-3-oxopropyl)-4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carboxamide
CID 3415014
(3S,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide
CID 162813827
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide
CID 3710289
3-[[3-(3,4-dimethylphenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoic acid
CID 3286055
(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide
CID 7134250
N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[3-(dimethylamino)phenoxy]-4,5-dihydroxycyclohexene-1-carboxamide
CID 3334013
5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid
CID 3800405
(3R)-3-[[(3R,4R,5R)-3-(4-chlorophenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoate
CID 7049041
(4S)-5-amino-5-oxo-4-[(5-phenylthiophene-2-carbonyl)amino]pentanoic acid
CID 143394412
2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 3801911
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
(4S)-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid
CID 11880099

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carbonyl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-[(4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carbonyl)amino]-5-oxopentanoic acid (CID 3858724) is 5-amino-4-[(4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carbonyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-[(4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carbonyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-[(4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carbonyl)amino]-5-oxopentanoic acid is NC(=O)C(CCC(=O)O)NC(=O)C1=CC(Oc2cccc3ccccc23)C(O)C(O)C1.
What is the InChIKey of 5-amino-4-[(4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carbonyl)amino]-5-oxopentanoic acid?
The InChIKey is FRSRXXWIGURHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7/c23-21(29)15(8-9-19(26)27)24-22(30)13-10-16(25)20(28)18(11-13)31-17-7-3-5-12-4-1-2-6-14(12)17/h1-7,11,15-16,18,20,25,28H,8-10H2,(H2,23,29)(H,24,30)(H,26,27).
What are the key properties of 5-amino-4-[(4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carbonyl)amino]-5-oxopentanoic acid?
5-amino-4-[(4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carbonyl)amino]-5-oxopentanoic acid has a molecular weight of 428.44 g/mol, XLogP of 0.47, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carbonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 3858724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).