[4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid

C20H32Cl2N2O10P2 — CID 19388865

About [4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid

[4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (PubChem CID 19388865) has the molecular formula C20H32Cl2N2O10P2 and a molecular weight of 593.33 g/mol. Its IUPAC name is [4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.

Molecular Properties

• Compound Name: [4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
• PubChem CID: 19388865
• Molecular Formula: C20H32Cl2N2O10P2
• Molecular Weight: 593.33 g/mol
• Exact Mass: 592.09
• IUPAC Name: [4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
• SMILES: O=C(COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)NCCCC(O)(P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/C20H32Cl2N2O10P2/c21-10-13-24(14-11-22)17-7-5-16(6-8-17)3-1-4-19(26)34-15-18(25)23-12-2-9-20(27,35(28,29)30)36(31,32)33/h5-8,27H,1-4,9-15H2,(H,23,25)(H2,28,29,30)(H2,31,32,33)
• InChIKey: URMWCIAKEDSIQM-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 193.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.33
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?

The IUPAC name of [4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (CID 19388865) is [4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.

What is the SMILES notation for [4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?

The canonical SMILES for [4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid is O=C(COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)NCCCC(O)(P(=O)(O)O)P(=O)(O)O.

What is the InChIKey of [4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?

The InChIKey is URMWCIAKEDSIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32Cl2N2O10P2/c21-10-13-24(14-11-22)17-7-5-16(6-8-17)3-1-4-19(26)34-15-18(25)23-12-2-9-20(27,35(28,29)30)36(31,32)33/h5-8,27H,1-4,9-15H2,(H,23,25)(H2,28,29,30)(H2,31,32,33).

What are the key properties of [4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?

[4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid has a molecular weight of 593.33 g/mol, XLogP of 1.73, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 19388865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).