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

C23H39Cl2N3O10P2 — CID 86747734

IUPAC[5-[[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C23H39Cl2N3O10P2/c1-22(2,3)38-21(30)27-19(16-17-6-8-18(9-7-17)28(14-11-24)15-12-25)20(29)26-13-5-4-10-23(31,39(32,33)34)40(35,36)37/h6-9,19,31H,4-5,10-16H2,1-3H3,(H,26,29)(H,27,30)(H2,32,33,34)(H2,35,36,37)/t19-/m0/s1
InChIKeyLNHLTQVORMHCGU-IBGZPJMESA-N
MW650.43 g/mol
LogP2.69
Rot. Bonds16

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

[5-[[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid (PubChem CID 86747734) has the molecular formula C23H39Cl2N3O10P2 and a molecular weight of 650.43 g/mol. Its IUPAC name is [5-[[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid.

Molecular Properties

Compound Name[5-[[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid
PubChem CID86747734
Molecular FormulaC23H39Cl2N3O10P2
Molecular Weight650.43 g/mol
Exact Mass649.15
IUPAC Name[5-[[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C23H39Cl2N3O10P2/c1-22(2,3)38-21(30)27-19(16-17-6-8-18(9-7-17)28(14-11-24)15-12-25)20(29)26-13-5-4-10-23(31,39(32,33)34)40(35,36)37/h6-9,19,31H,4-5,10-16H2,1-3H3,(H,26,29)(H,27,30)(H2,32,33,34)(H2,35,36,37)/t19-/m0/s1
InChIKeyLNHLTQVORMHCGU-IBGZPJMESA-N
XLogP2.69
TPSA205.96 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.43
LogP ≤ 52.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

tert-butyl N-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]carbamate
CID 10972999
[4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride
CID 86747735
ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10765222
[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
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
[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
[5-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid
CID 19388864
(2,3,5-trihydroxypyrrol-1-yl) (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54101375
tert-butyl N-[1-[2-(N-methylanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55543510
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 7127595
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
tert-butyl N-[(2S)-1-(2-bromoethylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 169042746

Frequently Asked Questions

What is the IUPAC name of [5-[[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid?
The IUPAC name of [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) is [5-[[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid.
What is the SMILES notation for [5-[[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid?
The canonical SMILES for [5-[[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NCCCCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [5-[[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid?
The InChIKey is LNHLTQVORMHCGU-IBGZPJMESA-N. The full InChI is InChI=1S/C23H39Cl2N3O10P2/c1-22(2,3)38-21(30)27-19(16-17-6-8-18(9-7-17)28(14-11-24)15-12-25)20(29)26-13-5-4-10-23(31,39(32,33)34)40(35,36)37/h6-9,19,31H,4-5,10-16H2,1-3H3,(H,26,29)(H,27,30)(H2,32,33,34)(H2,35,36,37)/t19-/m0/s1.
What are the key properties of [5-[[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid?
[5-[[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid has a molecular weight of 650.43 g/mol, XLogP of 2.69, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid is sourced from PubChem (CID 86747734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).