bis[(6-chloro-1,3-benzodioxol-5-yl)methyl] (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate

C36H32Cl2N8O9 — CID 97289227

IUPACbis[(6-chloro-1,3-benzodioxol-5-yl)methyl] (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)OCc2cc3c(cc2Cl)OCO3)C(=O)OCc2cc3c(cc2Cl)OCO3)cc1
InChIInChI=1S/C36H32Cl2N8O9/c1-46(13-21-12-41-33-31(42-21)32(39)44-36(40)45-33)22-4-2-18(3-5-22)34(48)43-25(35(49)51-15-20-9-27-29(11-24(20)38)55-17-53-27)6-7-30(47)50-14-19-8-26-28(10-23(19)37)54-16-52-26/h2-5,8-12,25H,6-7,13-17H2,1H3,(H,43,48)(H4,39,40,41,44,45)/t25-/m1/s1
InChIKeyQLENXRLEKJEOSP-RUZDIDTESA-N
MW791.60 g/mol
LogP4.35
Rot. Bonds13

About bis[(6-chloro-1,3-benzodioxol-5-yl)methyl] (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate

bis[(6-chloro-1,3-benzodioxol-5-yl)methyl] (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate (PubChem CID 97289227) has the molecular formula C36H32Cl2N8O9 and a molecular weight of 791.60 g/mol. Its IUPAC name is bis[(6-chloro-1,3-benzodioxol-5-yl)methyl] (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namebis[(6-chloro-1,3-benzodioxol-5-yl)methyl] (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
PubChem CID97289227
Molecular FormulaC36H32Cl2N8O9
Molecular Weight791.60 g/mol
Exact Mass790.17
IUPAC Namebis[(6-chloro-1,3-benzodioxol-5-yl)methyl] (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)OCc2cc3c(cc2Cl)OCO3)C(=O)OCc2cc3c(cc2Cl)OCO3)cc1
InChIInChI=1S/C36H32Cl2N8O9/c1-46(13-21-12-41-33-31(42-21)32(39)44-36(40)45-33)22-4-2-18(3-5-22)34(48)43-25(35(49)51-15-20-9-27-29(11-24(20)38)55-17-53-27)6-7-30(47)50-14-19-8-26-28(10-23(19)37)54-16-52-26/h2-5,8-12,25H,6-7,13-17H2,1H3,(H,43,48)(H4,39,40,41,44,45)/t25-/m1/s1
InChIKeyQLENXRLEKJEOSP-RUZDIDTESA-N
XLogP4.35
TPSA225.46 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.60
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze bis[(6-chloro-1,3-benzodioxol-5-yl)methyl] (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate with MolForge

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Related Compounds

dibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
CID 13143496
(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 58596737
diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate
CID 90675124
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[4-(hydrazinylmethyl)phenyl]methoxy]-5-oxopentanoic acid
CID 70810322
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102388123
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
sodium (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
CID 90675126
(2S)-2-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioate
CID 134820024
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026478
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
CID 58019692

Frequently Asked Questions

What is the IUPAC name of bis[(6-chloro-1,3-benzodioxol-5-yl)methyl] (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate?
The IUPAC name of bis[(6-chloro-1,3-benzodioxol-5-yl)methyl] (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate (CID 97289227) is bis[(6-chloro-1,3-benzodioxol-5-yl)methyl] (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate.
What is the SMILES notation for bis[(6-chloro-1,3-benzodioxol-5-yl)methyl] (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate?
The canonical SMILES for bis[(6-chloro-1,3-benzodioxol-5-yl)methyl] (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)OCc2cc3c(cc2Cl)OCO3)C(=O)OCc2cc3c(cc2Cl)OCO3)cc1.
What is the InChIKey of bis[(6-chloro-1,3-benzodioxol-5-yl)methyl] (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate?
The InChIKey is QLENXRLEKJEOSP-RUZDIDTESA-N. The full InChI is InChI=1S/C36H32Cl2N8O9/c1-46(13-21-12-41-33-31(42-21)32(39)44-36(40)45-33)22-4-2-18(3-5-22)34(48)43-25(35(49)51-15-20-9-27-29(11-24(20)38)55-17-53-27)6-7-30(47)50-14-19-8-26-28(10-23(19)37)54-16-52-26/h2-5,8-12,25H,6-7,13-17H2,1H3,(H,43,48)(H4,39,40,41,44,45)/t25-/m1/s1.
What are the key properties of bis[(6-chloro-1,3-benzodioxol-5-yl)methyl] (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate?
bis[(6-chloro-1,3-benzodioxol-5-yl)methyl] (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate has a molecular weight of 791.60 g/mol, XLogP of 4.35, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(6-chloro-1,3-benzodioxol-5-yl)methyl] (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 97289227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).