5-(diaminomethylideneamino)-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid

C21H28N4O6 — CID 3607683

IUPAC5-(diaminomethylideneamino)-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
SMILESCCCc1cc(=O)oc2cc(OC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)ccc12
InChIInChI=1S/C21H28N4O6/c1-3-5-13-10-18(26)31-17-11-14(7-8-15(13)17)30-12(2)19(27)25-16(20(28)29)6-4-9-24-21(22)23/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,25,27)(H,28,29)(H4,22,23,24)
InChIKeyMAQWCHLPIMCYTG-UHFFFAOYSA-N
MW432.48 g/mol
LogP1.14
Rot. Bonds11

About 5-(diaminomethylideneamino)-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid

5-(diaminomethylideneamino)-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid (PubChem CID 3607683) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
PubChem CID3607683
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Name5-(diaminomethylideneamino)-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
SMILESCCCc1cc(=O)oc2cc(OC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)ccc12
InChIInChI=1S/C21H28N4O6/c1-3-5-13-10-18(26)31-17-11-14(7-8-15(13)17)30-12(2)19(27)25-16(20(28)29)6-4-9-24-21(22)23/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,25,27)(H,28,29)(H4,22,23,24)
InChIKeyMAQWCHLPIMCYTG-UHFFFAOYSA-N
XLogP1.14
TPSA170.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.14
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'}

Analyze 5-(diaminomethylideneamino)-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-5-(diaminomethylideneamino)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]pentanoic acid
CID 75490950
3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
CID 3691454
7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 701574
7-(3-oxobutan-2-yloxy)-4-propylchromen-2-one
CID 3729942
(2R)-2-[2-(4-ethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 135639471
N-(2-hydroxy-2-phenylethyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 4909987
2-(2-oxo-4-propylchromen-7-yl)oxy-N-(2-propan-2-ylphenyl)propanamide
CID 46633778
(2R)-N-(3-acetylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 30580970
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide
CID 4906505
(2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid
CID 6351192
(2R)-2-(2-oxo-4-propylchromen-7-yl)oxy-N-(pyridin-2-ylmethyl)propanamide
CID 7596376
(2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 40512472

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid (CID 3607683) is 5-(diaminomethylideneamino)-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid is CCCc1cc(=O)oc2cc(OC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)ccc12.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid?
The InChIKey is MAQWCHLPIMCYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6/c1-3-5-13-10-18(26)31-17-11-14(7-8-15(13)17)30-12(2)19(27)25-16(20(28)29)6-4-9-24-21(22)23/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,25,27)(H,28,29)(H4,22,23,24).
What are the key properties of 5-(diaminomethylideneamino)-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid?
5-(diaminomethylideneamino)-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid has a molecular weight of 432.48 g/mol, XLogP of 1.14, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid is sourced from PubChem (CID 3607683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).