2-(carboxymethyl)-4-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]oxolane-2-carboxylic acid

C27H31N3O7 — CID 144902267

IUPAC2-(carboxymethyl)-4-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]oxolane-2-carboxylic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(C3CCCCC3)c(C3COC(CC(=O)O)(C(=O)O)C3)c2)cc1
InChIInChI=1S/C27H31N3O7/c28-26(29)30-19-8-6-17(7-9-19)24(33)37-20-10-11-21(16-4-2-1-3-5-16)22(12-20)18-13-27(25(34)35,36-15-18)14-23(31)32/h6-12,16,18H,1-5,13-15H2,(H,31,32)(H,34,35)(H4,28,29,30)
InChIKeyODRBOPSDDOXQTA-UHFFFAOYSA-N
MW509.56 g/mol
LogP3.66
Rot. Bonds8

About 2-(carboxymethyl)-4-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]oxolane-2-carboxylic acid

2-(carboxymethyl)-4-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]oxolane-2-carboxylic acid (PubChem CID 144902267) has the molecular formula C27H31N3O7 and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-(carboxymethyl)-4-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-4-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]oxolane-2-carboxylic acid
PubChem CID144902267
Molecular FormulaC27H31N3O7
Molecular Weight509.56 g/mol
Exact Mass509.22
IUPAC Name2-(carboxymethyl)-4-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]oxolane-2-carboxylic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(C3CCCCC3)c(C3COC(CC(=O)O)(C(=O)O)C3)c2)cc1
InChIInChI=1S/C27H31N3O7/c28-26(29)30-19-8-6-17(7-9-19)24(33)37-20-10-11-21(16-4-2-1-3-5-16)22(12-20)18-13-27(25(34)35,36-15-18)14-23(31)32/h6-12,16,18H,1-5,13-15H2,(H,31,32)(H,34,35)(H4,28,29,30)
InChIKeyODRBOPSDDOXQTA-UHFFFAOYSA-N
XLogP3.66
TPSA174.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(carboxymethyl)-3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid
CID 118292863
5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxy-2-methylphenyl]-4H-1,2-oxazole-5-carboxylic acid
CID 118292789
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
2-[4-[[[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid
CID 90432245
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
CID 90435507
[3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate
CID 46494976
1-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]piperidine-4-carboxylic acid
CID 118292881
[4-[1-[2-(cycloheptylamino)-2-oxoethoxy]-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555156
3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 90291151
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
(2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 90291269

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-4-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]oxolane-2-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-4-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]oxolane-2-carboxylic acid (CID 144902267) is 2-(carboxymethyl)-4-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-4-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]oxolane-2-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-4-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]oxolane-2-carboxylic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(C3CCCCC3)c(C3COC(CC(=O)O)(C(=O)O)C3)c2)cc1.
What is the InChIKey of 2-(carboxymethyl)-4-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]oxolane-2-carboxylic acid?
The InChIKey is ODRBOPSDDOXQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O7/c28-26(29)30-19-8-6-17(7-9-19)24(33)37-20-10-11-21(16-4-2-1-3-5-16)22(12-20)18-13-27(25(34)35,36-15-18)14-23(31)32/h6-12,16,18H,1-5,13-15H2,(H,31,32)(H,34,35)(H4,28,29,30).
What are the key properties of 2-(carboxymethyl)-4-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]oxolane-2-carboxylic acid?
2-(carboxymethyl)-4-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]oxolane-2-carboxylic acid has a molecular weight of 509.56 g/mol, XLogP of 3.66, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-4-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 144902267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).