ethyl 2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride

C26H35Cl3N4O4 — CID 21144855

About ethyl 2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride

ethyl 2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride (PubChem CID 21144855) has the molecular formula C26H35Cl3N4O4 and a molecular weight of 573.95 g/mol. Its IUPAC name is ethyl 2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
• PubChem CID: 21144855
• Molecular Formula: C26H35Cl3N4O4
• Molecular Weight: 573.95 g/mol
• Exact Mass: 572.17
• IUPAC Name: ethyl 2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
• SMILES: CCOC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)C(Cc1ccc(N)cc1)NC(C)=O.Cl
• InChI: InChI=1S/C26H34Cl2N4O4.ClH/c1-3-36-26(35)24(17-20-6-10-22(11-7-20)32(14-12-27)15-13-28)31-25(34)23(30-18(2)33)16-19-4-8-21(29)9-5-19;/h4-11,23-24H,3,12-17,29H2,1-2H3,(H,30,33)(H,31,34);1H
• InChIKey: XFTGTRCRRKWQET-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.95
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride?

The IUPAC name of ethyl 2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride (CID 21144855) is ethyl 2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride.

What is the SMILES notation for ethyl 2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride?

The canonical SMILES for ethyl 2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride is CCOC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)C(Cc1ccc(N)cc1)NC(C)=O.Cl.

What is the InChIKey of ethyl 2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride?

The InChIKey is XFTGTRCRRKWQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N4O4.ClH/c1-3-36-26(35)24(17-20-6-10-22(11-7-20)32(14-12-27)15-13-28)31-25(34)23(30-18(2)33)16-19-4-8-21(29)9-5-19;/h4-11,23-24H,3,12-17,29H2,1-2H3,(H,30,33)(H,31,34);1H.

What are the key properties of ethyl 2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride?

ethyl 2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride has a molecular weight of 573.95 g/mol, XLogP of 3.31, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 21144855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).