Ethyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-formamido-3-phenylpropanoyl)amino]propanoate

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Basic information

CAS: 13331-67-4
Standard SMILES: CCOC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)C(Cc1ccccc1)NC=O
InChIKey: IGMJUMLGHIBRFY-UHFFFAOYSA-N
Molecular formula: C25H31Cl2N3O4
Average molar mass: 508.4 g/mol
Monoisotopic mass: 507.1691619

Names & identifiers

Preferred name: Ethyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-formamido-3-phenylpropanoyl)amino]propanoate
IUPAC: ethyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-formamido-3-phenylpropanoyl)amino]propanoate

Names & synonyms

13331-67-4NSC68989CHEMBL2006696DTXSID00928073NSC-68989NCI60_032326N-(3-{4-[Bis(2-chloroethyl)amino]phenyl}-1-ethoxy-1-oxopropan-2-yl)-2-[(hydroxymethylidene)amino]-3-phenylpropanimidic acid

Database identifiers

CAS: 13331-67-4、95975-71-6
PubChem CID: 250002
DTXSID: DTXSID00928073
ChEMBL: CHEMBL2006696

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 87.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 15
Heavy atoms: 34
Formal charge: 0
Complexity: 605

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Compound notes

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