[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

C25H42Cl2N4O11P2 — CID 54538219

IUPAC[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
SMILESCN(CCCC(O)(P(=O)(O)O)P(=O)(O)O)C(=O)CN(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C25H42Cl2N4O11P2/c1-24(2,3)42-23(34)31(17-21(32)29(4)13-5-10-25(35,43(36,37)38)44(39,40)41)22(33)20(28)16-18-6-8-19(9-7-18)30(14-11-26)15-12-27/h6-9,20,35H,5,10-17,28H2,1-4H3,(H2,36,37,38)(H2,39,40,41)/t20-/m0/s1
InChIKeyZBGYEYZJIWIKCJ-FQEVSTJZSA-N
MW707.48 g/mol
LogP1.84
Rot. Bonds16

About [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

[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 (PubChem CID 54538219) has the molecular formula C25H42Cl2N4O11P2 and a molecular weight of 707.48 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID54538219
Molecular FormulaC25H42Cl2N4O11P2
Molecular Weight707.48 g/mol
Exact Mass706.17
IUPAC Name[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
SMILESCN(CCCC(O)(P(=O)(O)O)P(=O)(O)O)C(=O)CN(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C25H42Cl2N4O11P2/c1-24(2,3)42-23(34)31(17-21(32)29(4)13-5-10-25(35,43(36,37)38)44(39,40)41)22(33)20(28)16-18-6-8-19(9-7-18)30(14-11-26)15-12-27/h6-9,20,35H,5,10-17,28H2,1-4H3,(H2,36,37,38)(H2,39,40,41)/t20-/m0/s1
InChIKeyZBGYEYZJIWIKCJ-FQEVSTJZSA-N
XLogP1.84
TPSA231.47 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.48
LogP ≤ 51.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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'}

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride
CID 86747735
[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
[5-amino-9-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid
CID 57305574
[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
[3-[1-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]cyclohexyl]-1-hydroxy-1-phosphonopropyl]phosphonic acid
CID 22851193
[4-[[2-[(2-aminoacetyl)-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 19388908
[3-[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyacetyl]piperidin-4-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid
CID 22855891
propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
CID 21120343
ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10765222
[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
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
[4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 19388865

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN(CCCC(O)(P(=O)(O)O)P(=O)(O)O)C(=O)CN(C(=O)OC(C)(C)C)C(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of [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?
The InChIKey is ZBGYEYZJIWIKCJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H42Cl2N4O11P2/c1-24(2,3)42-23(34)31(17-21(32)29(4)13-5-10-25(35,43(36,37)38)44(39,40)41)22(33)20(28)16-18-6-8-19(9-7-18)30(14-11-26)15-12-27/h6-9,20,35H,5,10-17,28H2,1-4H3,(H2,36,37,38)(H2,39,40,41)/t20-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 707.48 g/mol, XLogP of 1.84, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 54538219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).