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

C22H37Cl2N5O10P2 — CID 22855871

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

[4-[[2-[[(2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (PubChem CID 22855871) has the molecular formula C22H37Cl2N5O10P2 and a molecular weight of 664.42 g/mol. Its IUPAC name is [4-[[2-[[(2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.

Molecular Properties

• Compound Name: [4-[[2-[[(2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
• PubChem CID: 22855871
• Molecular Formula: C22H37Cl2N5O10P2
• Molecular Weight: 664.42 g/mol
• Exact Mass: 663.14
• IUPAC Name: [4-[[2-[[(2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
• SMILES: C[C@H](NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/C22H37Cl2N5O10P2/c1-15(20(31)27-14-19(30)26-10-2-7-22(33,40(34,35)36)41(37,38)39)28-21(32)18(25)13-16-3-5-17(6-4-16)29(11-8-23)12-9-24/h3-6,15,18,33H,2,7-14,25H2,1H3,(H,26,30)(H,27,31)(H,28,32)(H2,34,35,36)(H2,37,38,39)/t15-,18-/m0/s1
• InChIKey: INFMUEPHZJOZOX-YJBOKZPZSA-N
• XLogP: -0.64
• TPSA: 251.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.42
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	9
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-[[(2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?

The IUPAC name of [4-[[2-[[(2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (CID 22855871) is [4-[[2-[[(2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.

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

The canonical SMILES for [4-[[2-[[(2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid is C[C@H](NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O.

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

The InChIKey is INFMUEPHZJOZOX-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H37Cl2N5O10P2/c1-15(20(31)27-14-19(30)26-10-2-7-22(33,40(34,35)36)41(37,38)39)28-21(32)18(25)13-16-3-5-17(6-4-16)29(11-8-23)12-9-24/h3-6,15,18,33H,2,7-14,25H2,1H3,(H,26,30)(H,27,31)(H,28,32)(H2,34,35,36)(H2,37,38,39)/t15-,18-/m0/s1.

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

[4-[[2-[[(2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid has a molecular weight of 664.42 g/mol, XLogP of -0.64, 18 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[(2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 22855871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).