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

C22H36Cl2N4O10P2 — CID 19388908

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

[4-[[2-[(2-aminoacetyl)-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (PubChem CID 19388908) has the molecular formula C22H36Cl2N4O10P2 and a molecular weight of 649.40 g/mol. Its IUPAC name is [4-[[2-[(2-aminoacetyl)-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.

Molecular Properties

• Compound Name: [4-[[2-[(2-aminoacetyl)-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
• PubChem CID: 19388908
• Molecular Formula: C22H36Cl2N4O10P2
• Molecular Weight: 649.40 g/mol
• Exact Mass: 648.13
• IUPAC Name: [4-[[2-[(2-aminoacetyl)-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
• SMILES: NCC(=O)N(CC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C(=O)CCCc1ccc(N(CCCl)CCCl)cc1
• InChI: InChI=1S/C22H36Cl2N4O10P2/c23-10-13-27(14-11-24)18-7-5-17(6-8-18)3-1-4-20(30)28(21(31)15-25)16-19(29)26-12-2-9-22(32,39(33,34)35)40(36,37)38/h5-8,32H,1-4,9-16,25H2,(H,26,29)(H2,33,34,35)(H2,36,37,38)
• InChIKey: JXROFIOBEZGOHJ-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 231.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.40
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of [4-[[2-[(2-aminoacetyl)-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (CID 19388908) is [4-[[2-[(2-aminoacetyl)-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.

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

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

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

The InChIKey is JXROFIOBEZGOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36Cl2N4O10P2/c23-10-13-27(14-11-24)18-7-5-17(6-8-18)3-1-4-20(30)28(21(31)15-25)16-19(29)26-12-2-9-22(32,39(33,34)35)40(36,37)38/h5-8,32H,1-4,9-16,25H2,(H,26,29)(H2,33,34,35)(H2,36,37,38).

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

[4-[[2-[(2-aminoacetyl)-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid has a molecular weight of 649.40 g/mol, XLogP of 0.51, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[(2-aminoacetyl)-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 19388908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).