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

C23H37Cl2N3O10P2 — CID 22855890

IUPAC[3-[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyacetyl]piperidin-2-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESN[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)OCC(=O)N1CCCCC1CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C23H37Cl2N3O10P2/c24-10-13-27(14-11-25)18-6-4-17(5-7-18)15-20(26)22(30)38-16-21(29)28-12-2-1-3-19(28)8-9-23(31,39(32,33)34)40(35,36)37/h4-7,19-20,31H,1-3,8-16,26H2,(H2,32,33,34)(H2,35,36,37)/t19?,20-/m0/s1
InChIKeyOURDXZNWSGRSED-ANYOKISRSA-N
MW648.41 g/mol
LogP1.55
Rot. Bonds15

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

[3-[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyacetyl]piperidin-2-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid (PubChem CID 22855890) has the molecular formula C23H37Cl2N3O10P2 and a molecular weight of 648.41 g/mol. Its IUPAC name is [3-[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyacetyl]piperidin-2-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyacetyl]piperidin-2-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid
PubChem CID22855890
Molecular FormulaC23H37Cl2N3O10P2
Molecular Weight648.41 g/mol
Exact Mass647.13
IUPAC Name[3-[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyacetyl]piperidin-2-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESN[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)OCC(=O)N1CCCCC1CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C23H37Cl2N3O10P2/c24-10-13-27(14-11-25)18-6-4-17(5-7-18)15-20(26)22(30)38-16-21(29)28-12-2-1-3-19(28)8-9-23(31,39(32,33)34)40(35,36)37/h4-7,19-20,31H,1-3,8-16,26H2,(H2,32,33,34)(H2,35,36,37)/t19?,20-/m0/s1
InChIKeyOURDXZNWSGRSED-ANYOKISRSA-N
XLogP1.55
TPSA211.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.41
LogP ≤ 51.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

[4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride
CID 86747735
1-[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 11384082
[5-amino-9-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid
CID 57305574
[4-[[2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-methylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 54538219
propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
CID 21120343
[5-[[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid
CID 86747734
2-[3-[8-[[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyethyl]-2,5-dioxopyrrolidin-3-yl]amino]octylamino]-2,5-dioxopyrrolidin-1-yl]ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;dihydrochloride
CID 53231336
(2S)-2-amino-3-phenyl-1-(2-propylpiperidin-1-yl)propan-1-one
CID 83053177
1-[2-[1-[3-[4-(dimethylamino)phenyl]propanoyl]piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 70777268
ethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate
CID 102330962
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol
CID 145293731
1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 63395233

Frequently Asked Questions

What is the IUPAC name of [3-[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyacetyl]piperidin-2-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [3-[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyacetyl]piperidin-2-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid (CID 22855890) is [3-[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyacetyl]piperidin-2-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [3-[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyacetyl]piperidin-2-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [3-[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyacetyl]piperidin-2-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid is N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)OCC(=O)N1CCCCC1CCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [3-[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyacetyl]piperidin-2-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The InChIKey is OURDXZNWSGRSED-ANYOKISRSA-N. The full InChI is InChI=1S/C23H37Cl2N3O10P2/c24-10-13-27(14-11-25)18-6-4-17(5-7-18)15-20(26)22(30)38-16-21(29)28-12-2-1-3-19(28)8-9-23(31,39(32,33)34)40(35,36)37/h4-7,19-20,31H,1-3,8-16,26H2,(H2,32,33,34)(H2,35,36,37)/t19?,20-/m0/s1.
What are the key properties of [3-[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyacetyl]piperidin-2-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
[3-[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyacetyl]piperidin-2-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid has a molecular weight of 648.41 g/mol, XLogP of 1.55, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyacetyl]piperidin-2-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 22855890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).