1,1-dideuterioethyl 2-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate

C24H30Cl2FN3O3 — CID 162497015

About 1,1-dideuterioethyl 2-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate

1,1-dideuterioethyl 2-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 162497015) has the molecular formula C24H30Cl2FN3O3 and a molecular weight of 500.44 g/mol. Its IUPAC name is 1,1-dideuterioethyl 2-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

• Compound Name: 1,1-dideuterioethyl 2-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate
• PubChem CID: 162497015
• Molecular Formula: C24H30Cl2FN3O3
• Molecular Weight: 500.44 g/mol
• Exact Mass: 499.18
• IUPAC Name: 1,1-dideuterioethyl 2-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate
• SMILES: [2H]C([2H])(C)OC(=O)C(Cc1ccc(F)cc1)NC(=O)C(N)Cc1ccc(N(CCCl)CCCl)cc1
• InChI: InChI=1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/i2D2
• InChIKey: YQZNKYXGZSVEHI-CBTSVUPCSA-N
• XLogP: 3.27
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.44
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1-dideuterioethyl 2-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate?

The IUPAC name of 1,1-dideuterioethyl 2-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate (CID 162497015) is 1,1-dideuterioethyl 2-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate.

What is the SMILES notation for 1,1-dideuterioethyl 2-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate?

The canonical SMILES for 1,1-dideuterioethyl 2-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate is [2H]C([2H])(C)OC(=O)C(Cc1ccc(F)cc1)NC(=O)C(N)Cc1ccc(N(CCCl)CCCl)cc1.

What is the InChIKey of 1,1-dideuterioethyl 2-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate?

The InChIKey is YQZNKYXGZSVEHI-CBTSVUPCSA-N. The full InChI is InChI=1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/i2D2.

What are the key properties of 1,1-dideuterioethyl 2-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate?

1,1-dideuterioethyl 2-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 500.44 g/mol, XLogP of 3.27, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dideuterioethyl 2-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 162497015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).