5-[[3-[2-[bis[bis(2-chloroethyl)amino]phosphanyloxy]ethylsulfonyl]-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C26H39Cl4N4O9PS — CID 143685432

IUPAC5-[[3-[2-[bis[bis(2-chloroethyl)amino]phosphanyloxy]ethylsulfonyl]-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NC(CS(=O)(=O)CCOP(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C26H39Cl4N4O9PS/c27-9-13-33(14-10-28)44(34(15-11-29)16-12-30)43-17-18-45(41,42)19-21(31-22(35)7-4-8-23(36)37)25(38)32-24(26(39)40)20-5-2-1-3-6-20/h1-3,5-6,21,24H,4,7-19H2,(H,31,35)(H,32,38)(H,36,37)(H,39,40)
InChIKeyJTZGKHWHZXDEOB-UHFFFAOYSA-N
MW756.47 g/mol
LogP2.89
Rot. Bonds25

About 5-[[3-[2-[bis[bis(2-chloroethyl)amino]phosphanyloxy]ethylsulfonyl]-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

5-[[3-[2-[bis[bis(2-chloroethyl)amino]phosphanyloxy]ethylsulfonyl]-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 143685432) has the molecular formula C26H39Cl4N4O9PS and a molecular weight of 756.47 g/mol. Its IUPAC name is 5-[[3-[2-[bis[bis(2-chloroethyl)amino]phosphanyloxy]ethylsulfonyl]-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3-[2-[bis[bis(2-chloroethyl)amino]phosphanyloxy]ethylsulfonyl]-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID143685432
Molecular FormulaC26H39Cl4N4O9PS
Molecular Weight756.47 g/mol
Exact Mass754.09
IUPAC Name5-[[3-[2-[bis[bis(2-chloroethyl)amino]phosphanyloxy]ethylsulfonyl]-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NC(CS(=O)(=O)CCOP(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C26H39Cl4N4O9PS/c27-9-13-33(14-10-28)44(34(15-11-29)16-12-30)43-17-18-45(41,42)19-21(31-22(35)7-4-8-23(36)37)25(38)32-24(26(39)40)20-5-2-1-3-6-20/h1-3,5-6,21,24H,4,7-19H2,(H,31,35)(H,32,38)(H,36,37)(H,39,40)
InChIKeyJTZGKHWHZXDEOB-UHFFFAOYSA-N
XLogP2.89
TPSA182.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.47
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-[bis[bis(2-chloroethyl)amino]phosphanyloxy]ethylsulfonyl]-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[3-[2-[bis[bis(2-chloroethyl)amino]phosphanyloxy]ethylsulfonyl]-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 143685432) is 5-[[3-[2-[bis[bis(2-chloroethyl)amino]phosphanyloxy]ethylsulfonyl]-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3-[2-[bis[bis(2-chloroethyl)amino]phosphanyloxy]ethylsulfonyl]-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[3-[2-[bis[bis(2-chloroethyl)amino]phosphanyloxy]ethylsulfonyl]-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is O=C(O)CCCC(=O)NC(CS(=O)(=O)CCOP(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 5-[[3-[2-[bis[bis(2-chloroethyl)amino]phosphanyloxy]ethylsulfonyl]-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is JTZGKHWHZXDEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39Cl4N4O9PS/c27-9-13-33(14-10-28)44(34(15-11-29)16-12-30)43-17-18-45(41,42)19-21(31-22(35)7-4-8-23(36)37)25(38)32-24(26(39)40)20-5-2-1-3-6-20/h1-3,5-6,21,24H,4,7-19H2,(H,31,35)(H,32,38)(H,36,37)(H,39,40).
What are the key properties of 5-[[3-[2-[bis[bis(2-chloroethyl)amino]phosphanyloxy]ethylsulfonyl]-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
5-[[3-[2-[bis[bis(2-chloroethyl)amino]phosphanyloxy]ethylsulfonyl]-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 756.47 g/mol, XLogP of 2.89, 25 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-[bis[bis(2-chloroethyl)amino]phosphanyloxy]ethylsulfonyl]-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 143685432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).