[5-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid

C21H35Cl2N3O9P2 — CID 19388864

About [5-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid

[5-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid (PubChem CID 19388864) has the molecular formula C21H35Cl2N3O9P2 and a molecular weight of 606.38 g/mol. Its IUPAC name is [5-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid.

Molecular Properties

• Compound Name: [5-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid
• PubChem CID: 19388864
• Molecular Formula: C21H35Cl2N3O9P2
• Molecular Weight: 606.38 g/mol
• Exact Mass: 605.12
• IUPAC Name: [5-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid
• SMILES: O=C(CCCc1ccc(N(CCCl)CCCl)cc1)NCC(=O)NCCCCC(O)(P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/C21H35Cl2N3O9P2/c22-11-14-26(15-12-23)18-8-6-17(7-9-18)4-3-5-19(27)25-16-20(28)24-13-2-1-10-21(29,36(30,31)32)37(33,34)35/h6-9,29H,1-5,10-16H2,(H,24,28)(H,25,27)(H2,30,31,32)(H2,33,34,35)
• InChIKey: OSIYZKDVXKUPDZ-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 196.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.38
LogP ≤ 5	1.70
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 [5-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid?

The IUPAC name of [5-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid (CID 19388864) is [5-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid.

What is the SMILES notation for [5-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid?

The canonical SMILES for [5-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid is O=C(CCCc1ccc(N(CCCl)CCCl)cc1)NCC(=O)NCCCCC(O)(P(=O)(O)O)P(=O)(O)O.

What is the InChIKey of [5-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid?

The InChIKey is OSIYZKDVXKUPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35Cl2N3O9P2/c22-11-14-26(15-12-23)18-8-6-17(7-9-18)4-3-5-19(27)25-16-20(28)24-13-2-1-10-21(29,36(30,31)32)37(33,34)35/h6-9,29H,1-5,10-16H2,(H,24,28)(H,25,27)(H2,30,31,32)(H2,33,34,35).

What are the key properties of [5-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid?

[5-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid has a molecular weight of 606.38 g/mol, XLogP of 1.70, 18 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid is sourced from PubChem (CID 19388864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).