[5-[[(2S)-1-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid

C23H38Cl2N4O9P2 — CID 22855877

About [5-[[(2S)-1-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid

[5-[[(2S)-1-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid (PubChem CID 22855877) has the molecular formula C23H38Cl2N4O9P2 and a molecular weight of 647.43 g/mol. Its IUPAC name is [5-[[(2S)-1-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid.

Molecular Properties

• Compound Name: [5-[[(2S)-1-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid
• PubChem CID: 22855877
• Molecular Formula: C23H38Cl2N4O9P2
• Molecular Weight: 647.43 g/mol
• Exact Mass: 646.15
• IUPAC Name: [5-[[(2S)-1-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid
• SMILES: N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N1CCC[C@H]1C(=O)NCCCCC(O)(P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/C23H38Cl2N4O9P2/c24-10-14-28(15-11-25)18-7-5-17(6-8-18)16-19(26)22(31)29-13-3-4-20(29)21(30)27-12-2-1-9-23(32,39(33,34)35)40(36,37)38/h5-8,19-20,32H,1-4,9-16,26H2,(H,27,30)(H2,33,34,35)(H2,36,37,38)/t19-,20-/m0/s1
• InChIKey: NQNGCPRIORHJBS-PMACEKPBSA-N
• XLogP: 1.12
• TPSA: 213.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.43
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-[[(2S)-1-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid?

The IUPAC name of [5-[[(2S)-1-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid (CID 22855877) is [5-[[(2S)-1-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid.

What is the SMILES notation for [5-[[(2S)-1-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid?

The canonical SMILES for [5-[[(2S)-1-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid is N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N1CCC[C@H]1C(=O)NCCCCC(O)(P(=O)(O)O)P(=O)(O)O.

What is the InChIKey of [5-[[(2S)-1-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid?

The InChIKey is NQNGCPRIORHJBS-PMACEKPBSA-N. The full InChI is InChI=1S/C23H38Cl2N4O9P2/c24-10-14-28(15-11-25)18-7-5-17(6-8-18)16-19(26)22(31)29-13-3-4-20(29)21(30)27-12-2-1-9-23(32,39(33,34)35)40(36,37)38/h5-8,19-20,32H,1-4,9-16,26H2,(H,27,30)(H2,33,34,35)(H2,36,37,38)/t19-,20-/m0/s1.

What are the key properties of [5-[[(2S)-1-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid?

[5-[[(2S)-1-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid has a molecular weight of 647.43 g/mol, XLogP of 1.12, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(2S)-1-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid is sourced from PubChem (CID 22855877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).