[3-[1-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]cyclohexyl]-1-hydroxy-1-phosphonopropyl]phosphonic acid

C22H37Cl2N3O8P2 — CID 22851193

About [3-[1-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]cyclohexyl]-1-hydroxy-1-phosphonopropyl]phosphonic acid

[3-[1-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]cyclohexyl]-1-hydroxy-1-phosphonopropyl]phosphonic acid (PubChem CID 22851193) has the molecular formula C22H37Cl2N3O8P2 and a molecular weight of 604.41 g/mol. Its IUPAC name is [3-[1-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]cyclohexyl]-1-hydroxy-1-phosphonopropyl]phosphonic acid.

Molecular Properties

• Compound Name: [3-[1-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]cyclohexyl]-1-hydroxy-1-phosphonopropyl]phosphonic acid
• PubChem CID: 22851193
• Molecular Formula: C22H37Cl2N3O8P2
• Molecular Weight: 604.41 g/mol
• Exact Mass: 603.14
• IUPAC Name: [3-[1-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]cyclohexyl]-1-hydroxy-1-phosphonopropyl]phosphonic acid
• SMILES: N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NC1(CCC(O)(P(=O)(O)O)P(=O)(O)O)CCCCC1
• InChI: InChI=1S/C22H37Cl2N3O8P2/c23-12-14-27(15-13-24)18-6-4-17(5-7-18)16-19(25)20(28)26-21(8-2-1-3-9-21)10-11-22(29,36(30,31)32)37(33,34)35/h4-7,19,29H,1-3,8-16,25H2,(H,26,28)(H2,30,31,32)(H2,33,34,35)/t19-/m0/s1
• InChIKey: JWLPLXCQZDJWQF-IBGZPJMESA-N
• XLogP: 2.44
• TPSA: 193.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.41
LogP ≤ 5	2.44
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[1-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]cyclohexyl]-1-hydroxy-1-phosphonopropyl]phosphonic acid?

The IUPAC name of [3-[1-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]cyclohexyl]-1-hydroxy-1-phosphonopropyl]phosphonic acid (CID 22851193) is [3-[1-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]cyclohexyl]-1-hydroxy-1-phosphonopropyl]phosphonic acid.

What is the SMILES notation for [3-[1-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]cyclohexyl]-1-hydroxy-1-phosphonopropyl]phosphonic acid?

The canonical SMILES for [3-[1-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]cyclohexyl]-1-hydroxy-1-phosphonopropyl]phosphonic acid is N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NC1(CCC(O)(P(=O)(O)O)P(=O)(O)O)CCCCC1.

What is the InChIKey of [3-[1-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]cyclohexyl]-1-hydroxy-1-phosphonopropyl]phosphonic acid?

The InChIKey is JWLPLXCQZDJWQF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H37Cl2N3O8P2/c23-12-14-27(15-13-24)18-6-4-17(5-7-18)16-19(25)20(28)26-21(8-2-1-3-9-21)10-11-22(29,36(30,31)32)37(33,34)35/h4-7,19,29H,1-3,8-16,25H2,(H,26,28)(H2,30,31,32)(H2,33,34,35)/t19-/m0/s1.

What are the key properties of [3-[1-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]cyclohexyl]-1-hydroxy-1-phosphonopropyl]phosphonic acid?

[3-[1-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]cyclohexyl]-1-hydroxy-1-phosphonopropyl]phosphonic acid has a molecular weight of 604.41 g/mol, XLogP of 2.44, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]cyclohexyl]-1-hydroxy-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 22851193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).