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

C20H33Cl2N3O9P2 — CID 19388860

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

[4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (PubChem CID 19388860) has the molecular formula C20H33Cl2N3O9P2 and a molecular weight of 592.35 g/mol. Its IUPAC name is [4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.

Molecular Properties

• Compound Name: [4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
• PubChem CID: 19388860
• Molecular Formula: C20H33Cl2N3O9P2
• Molecular Weight: 592.35 g/mol
• Exact Mass: 591.11
• IUPAC Name: [4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
• SMILES: O=C(CCCc1ccc(N(CCCl)CCCl)cc1)NCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/C20H33Cl2N3O9P2/c21-10-13-25(14-11-22)17-7-5-16(6-8-17)3-1-4-18(26)24-15-19(27)23-12-2-9-20(28,35(29,30)31)36(32,33)34/h5-8,28H,1-4,9-15H2,(H,23,27)(H,24,26)(H2,29,30,31)(H2,32,33,34)
• InChIKey: RLNPRSGIBRCYSI-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 196.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.35
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?

The IUPAC name of [4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (CID 19388860) is [4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.

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

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

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

The InChIKey is RLNPRSGIBRCYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33Cl2N3O9P2/c21-10-13-25(14-11-22)17-7-5-16(6-8-17)3-1-4-18(26)24-15-19(27)23-12-2-9-20(28,35(29,30)31)36(32,33)34/h5-8,28H,1-4,9-15H2,(H,23,27)(H,24,26)(H2,29,30,31)(H2,32,33,34).

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

[4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid has a molecular weight of 592.35 g/mol, XLogP of 1.31, 17 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 19388860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).