4-[(2S)-2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid

C29H24N4O7 — CID 85469911

IUPAC4-[(2S)-2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc3c(C(=O)N[C@@H](Cc4ccc(C(=O)O)cc4)C(=O)O)cccc3c2)cc1
InChIInChI=1S/C29H24N4O7/c30-29(31)32-20-10-8-18(9-11-20)28(39)40-21-12-13-22-19(15-21)2-1-3-23(22)25(34)33-24(27(37)38)14-16-4-6-17(7-5-16)26(35)36/h1-13,15,24H,14H2,(H,33,34)(H,35,36)(H,37,38)(H4,30,31,32)/t24-/m0/s1
InChIKeyPHQUSIJEABTICC-DEOSSOPVSA-N
MW540.53 g/mol
LogP3.09
Rot. Bonds9

About 4-[(2S)-2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid

4-[(2S)-2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid (PubChem CID 85469911) has the molecular formula C29H24N4O7 and a molecular weight of 540.53 g/mol. Its IUPAC name is 4-[(2S)-2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid
PubChem CID85469911
Molecular FormulaC29H24N4O7
Molecular Weight540.53 g/mol
Exact Mass540.16
IUPAC Name4-[(2S)-2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc3c(C(=O)N[C@@H](Cc4ccc(C(=O)O)cc4)C(=O)O)cccc3c2)cc1
InChIInChI=1S/C29H24N4O7/c30-29(31)32-20-10-8-18(9-11-20)28(39)40-21-12-13-22-19(15-21)2-1-3-23(22)25(34)33-24(27(37)38)14-16-4-6-17(7-5-16)26(35)36/h1-13,15,24H,14H2,(H,33,34)(H,35,36)(H,37,38)(H4,30,31,32)/t24-/m0/s1
InChIKeyPHQUSIJEABTICC-DEOSSOPVSA-N
XLogP3.09
TPSA194.40 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 53.09
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(2S)-2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid (CID 85469911) is 4-[(2S)-2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3c(C(=O)N[C@@H](Cc4ccc(C(=O)O)cc4)C(=O)O)cccc3c2)cc1.
What is the InChIKey of 4-[(2S)-2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is PHQUSIJEABTICC-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H24N4O7/c30-29(31)32-20-10-8-18(9-11-20)28(39)40-21-12-13-22-19(15-21)2-1-3-23(22)25(34)33-24(27(37)38)14-16-4-6-17(7-5-16)26(35)36/h1-13,15,24H,14H2,(H,33,34)(H,35,36)(H,37,38)(H4,30,31,32)/t24-/m0/s1.
What are the key properties of 4-[(2S)-2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid?
4-[(2S)-2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 540.53 g/mol, XLogP of 3.09, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-carboxy-2-[[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-1-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 85469911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).