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

C24H26N4O6 — CID 75490950

IUPAC(2R)-5-(diaminomethylideneamino)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]pentanoic acid
SMILESCC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C24H26N4O6/c1-14(22(30)28-19(23(31)32)8-5-11-27-24(25)26)33-16-9-10-17-18(15-6-3-2-4-7-15)13-21(29)34-20(17)12-16/h2-4,6-7,9-10,12-14,19H,5,8,11H2,1H3,(H,28,30)(H,31,32)(H4,25,26,27)/t14?,19-/m1/s1
InChIKeySMROCEATAOXDCX-JANGERMGSA-N
MW466.49 g/mol
LogP1.85
Rot. Bonds10

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

(2R)-5-(diaminomethylideneamino)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]pentanoic acid (PubChem CID 75490950) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]pentanoic acid
PubChem CID75490950
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]pentanoic acid
SMILESCC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C24H26N4O6/c1-14(22(30)28-19(23(31)32)8-5-11-27-24(25)26)33-16-9-10-17-18(15-6-3-2-4-7-15)13-21(29)34-20(17)12-16/h2-4,6-7,9-10,12-14,19H,5,8,11H2,1H3,(H,28,30)(H,31,32)(H4,25,26,27)/t14?,19-/m1/s1
InChIKeySMROCEATAOXDCX-JANGERMGSA-N
XLogP1.85
TPSA170.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 51.85
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

5-(diaminomethylideneamino)-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
CID 3607683
(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid
CID 1194318
(2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid
CID 75490946
(2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 7095334
(2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate
CID 7896812
2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate
CID 5054539
(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-2-phenylacetate
CID 7896865
(2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate
CID 7076845
(2S)-N-[3-(dimethylamino)propyl]-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 8015794
2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid
CID 42235109
2-[[2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid
CID 42235111
(2R)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
CID 5428805

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]pentanoic acid?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]pentanoic acid (CID 75490950) is (2R)-5-(diaminomethylideneamino)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]pentanoic acid.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]pentanoic acid?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]pentanoic acid is CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]pentanoic acid?
The InChIKey is SMROCEATAOXDCX-JANGERMGSA-N. The full InChI is InChI=1S/C24H26N4O6/c1-14(22(30)28-19(23(31)32)8-5-11-27-24(25)26)33-16-9-10-17-18(15-6-3-2-4-7-15)13-21(29)34-20(17)12-16/h2-4,6-7,9-10,12-14,19H,5,8,11H2,1H3,(H,28,30)(H,31,32)(H4,25,26,27)/t14?,19-/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]pentanoic acid?
(2R)-5-(diaminomethylideneamino)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]pentanoic acid has a molecular weight of 466.49 g/mol, XLogP of 1.85, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]pentanoic acid is sourced from PubChem (CID 75490950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).