2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-(2-phenylethyl)amino]acetic acid

C26H25ClN4O5 — CID 90291216

IUPAC2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-(2-phenylethyl)amino]acetic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)N(CCc3ccccc3)CC(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C26H25ClN4O5/c27-22-15-21(36-25(35)18-6-9-20(10-7-18)30-26(28)29)11-8-19(22)14-23(32)31(16-24(33)34)13-12-17-4-2-1-3-5-17/h1-11,15H,12-14,16H2,(H,33,34)(H4,28,29,30)
InChIKeyJMFAODFZVXTNPK-UHFFFAOYSA-N
MW508.96 g/mol
LogP3.16
Rot. Bonds10

About 2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-(2-phenylethyl)amino]acetic acid

2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-(2-phenylethyl)amino]acetic acid (PubChem CID 90291216) has the molecular formula C26H25ClN4O5 and a molecular weight of 508.96 g/mol. Its IUPAC name is 2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-(2-phenylethyl)amino]acetic acid
PubChem CID90291216
Molecular FormulaC26H25ClN4O5
Molecular Weight508.96 g/mol
Exact Mass508.15
IUPAC Name2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-(2-phenylethyl)amino]acetic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)N(CCc3ccccc3)CC(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C26H25ClN4O5/c27-22-15-21(36-25(35)18-6-9-20(10-7-18)30-26(28)29)11-8-19(22)14-23(32)31(16-24(33)34)13-12-17-4-2-1-3-5-17/h1-11,15H,12-14,16H2,(H,33,34)(H4,28,29,30)
InChIKeyJMFAODFZVXTNPK-UHFFFAOYSA-N
XLogP3.16
TPSA148.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.96
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-(2-phenylethyl)amino]acetic acid (CID 90291216) is 2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-(2-phenylethyl)amino]acetic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)N(CCc3ccccc3)CC(=O)O)c(Cl)c2)cc1.
What is the InChIKey of 2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-(2-phenylethyl)amino]acetic acid?
The InChIKey is JMFAODFZVXTNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O5/c27-22-15-21(36-25(35)18-6-9-20(10-7-18)30-26(28)29)11-8-19(22)14-23(32)31(16-24(33)34)13-12-17-4-2-1-3-5-17/h1-11,15H,12-14,16H2,(H,33,34)(H4,28,29,30).
What are the key properties of 2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-(2-phenylethyl)amino]acetic acid?
2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-(2-phenylethyl)amino]acetic acid has a molecular weight of 508.96 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 90291216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).