1-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]piperidine-4-carboxylic acid

C30H33N5O10 — CID 118292881

IUPAC1-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]piperidine-4-carboxylic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N3CCC(C(=O)O)CC3)c(C3=NOC(CC(=O)O)(CC(=O)O)C3)c2)cc1
InChIInChI=1S/C30H33N5O10/c31-29(32)33-20-5-1-19(2-6-20)28(43)44-21-7-3-17(4-8-24(36)35-11-9-18(10-12-35)27(41)42)22(13-21)23-14-30(45-34-23,15-25(37)38)16-26(39)40/h1-3,5-7,13,18H,4,8-12,14-16H2,(H,37,38)(H,39,40)(H,41,42)(H4,31,32,33)
InChIKeyWCUWSIFOCSMBPR-UHFFFAOYSA-N
MW623.62 g/mol
LogP1.88
Rot. Bonds12

About 1-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]piperidine-4-carboxylic acid

1-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]piperidine-4-carboxylic acid (PubChem CID 118292881) has the molecular formula C30H33N5O10 and a molecular weight of 623.62 g/mol. Its IUPAC name is 1-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]piperidine-4-carboxylic acid
PubChem CID118292881
Molecular FormulaC30H33N5O10
Molecular Weight623.62 g/mol
Exact Mass623.22
IUPAC Name1-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]piperidine-4-carboxylic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N3CCC(C(=O)O)CC3)c(C3=NOC(CC(=O)O)(CC(=O)O)C3)c2)cc1
InChIInChI=1S/C30H33N5O10/c31-29(32)33-20-5-1-19(2-6-20)28(43)44-21-7-3-17(4-8-24(36)35-11-9-18(10-12-35)27(41)42)22(13-21)23-14-30(45-34-23,15-25(37)38)16-26(39)40/h1-3,5-7,13,18H,4,8-12,14-16H2,(H,37,38)(H,39,40)(H,41,42)(H4,31,32,33)
InChIKeyWCUWSIFOCSMBPR-UHFFFAOYSA-N
XLogP1.88
TPSA244.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.62
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

3-(2-(5,5-Bis(2-tert-butoxy-2-oxoethyl)-4,5-dihydro-1,2-oxazol-3-yl)-4-((4-carbamimidamidobenzoyl)oxy)phenyl)propanoic acid trifluoroacetate
CID 118292735
[3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-oxo-3-(2,2,2-trifluoroacetyl)oxypropyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 118292737
4-(4-(2-(5,5-Bis(carboxymethyl)-4,5-dihydro-1,2-oxazol-3-yl)-4-((4-carbamimidamidobenzoyl)oxy)phenyl)piperidin-1-yl)-4-oxobutanoic acid trifluoroacetate
CID 118292761
2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[1-[4-oxo-4-(2,2,2-trifluoroacetyl)oxybutanoyl]piperidin-4-yl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid
CID 118292765
3-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 118292818
3-(5-((4-Carbamimidamidobenzoyl)oxy)-2-cyclohexylphenyl)-5-(carboxymethyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid trifluoroacetate
CID 118292849
2-[3-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-5-(2,2,2-trifluoroacetyl)oxycarbonyl-4H-1,2-oxazol-5-yl]acetic acid
CID 118292850
2,2'-(3-(3-((4-Carbamimidamidobenzoyl)oxy)phenyl)-4,5-dihydro-1,2-oxazole-5,5-diyl)diacetic acid trifluoroacetate
CID 118292868
4-[4-(Diaminomethylideneamino)benzoyl]oxy-2-[2-(dipropylamino)-2-oxoethyl]benzoic acid
CID 21437847
3-[[Benzyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]pentanedioic acid
CID 90432341
2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-(2-methylsulfonylethylamino)-3-oxopropyl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid
CID 118292733
3-[2-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoic acid
CID 118292736

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 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) is 1-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]piperidine-4-carboxylic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N3CCC(C(=O)O)CC3)c(C3=NOC(CC(=O)O)(CC(=O)O)C3)c2)cc1.
What is the InChIKey of 1-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]piperidine-4-carboxylic acid?
The InChIKey is WCUWSIFOCSMBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O10/c31-29(32)33-20-5-1-19(2-6-20)28(43)44-21-7-3-17(4-8-24(36)35-11-9-18(10-12-35)27(41)42)22(13-21)23-14-30(45-34-23,15-25(37)38)16-26(39)40/h1-3,5-7,13,18H,4,8-12,14-16H2,(H,37,38)(H,39,40)(H,41,42)(H4,31,32,33).
What are the key properties of 1-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]piperidine-4-carboxylic acid?
1-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 623.62 g/mol, XLogP of 1.88, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118292881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).