5-(diaminomethylideneamino)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]pentanoic acid

C20H24N4O6 — CID 4220125

IUPAC5-(diaminomethylideneamino)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]pentanoic acid
SMILESNC(N)=NCCCC(NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)O
InChIInChI=1S/C20H24N4O6/c21-20(22)23-8-2-5-15(18(26)27)24-17(25)10-29-11-6-7-13-12-3-1-4-14(12)19(28)30-16(13)9-11/h6-7,9,15H,1-5,8,10H2,(H,24,25)(H,26,27)(H4,21,22,23)
InChIKeyQFAOEKMTYJBWGS-UHFFFAOYSA-N
MW416.43 g/mol
LogP0.28
Rot. Bonds9

About 5-(diaminomethylideneamino)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]pentanoic acid (PubChem CID 4220125) has the molecular formula C20H24N4O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]pentanoic acid
PubChem CID4220125
Molecular FormulaC20H24N4O6
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name5-(diaminomethylideneamino)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]pentanoic acid
SMILESNC(N)=NCCCC(NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)O
InChIInChI=1S/C20H24N4O6/c21-20(22)23-8-2-5-15(18(26)27)24-17(25)10-29-11-6-7-13-12-3-1-4-14(12)19(28)30-16(13)9-11/h6-7,9,15H,1-5,8,10H2,(H,24,25)(H,26,27)(H4,21,22,23)
InChIKeyQFAOEKMTYJBWGS-UHFFFAOYSA-N
XLogP0.28
TPSA170.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-(carbamoylamino)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoic acid
CID 6851406
4-[[(2S)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid
CID 42235459
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 8809411
N-(4-chlorophenyl)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 7740212
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983108
2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid
CID 71949431
7-[2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 905615
7-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 6323816
dimethyl-[3-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propyl]azanium
CID 7582662
N-(3-morpholin-4-ylpropyl)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 4908914
2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid
CID 3322999

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]pentanoic acid (CID 4220125) is 5-(diaminomethylideneamino)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]pentanoic acid is NC(N)=NCCCC(NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)O.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]pentanoic acid?
The InChIKey is QFAOEKMTYJBWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6/c21-20(22)23-8-2-5-15(18(26)27)24-17(25)10-29-11-6-7-13-12-3-1-4-14(12)19(28)30-16(13)9-11/h6-7,9,15H,1-5,8,10H2,(H,24,25)(H,26,27)(H4,21,22,23).
What are the key properties of 5-(diaminomethylideneamino)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]pentanoic acid?
5-(diaminomethylideneamino)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]pentanoic acid has a molecular weight of 416.43 g/mol, XLogP of 0.28, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]pentanoic acid is sourced from PubChem (CID 4220125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).