(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid

C21H22Cl2N8O5 — CID 90672719

IUPAC(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid
SMILESCCN(Cc1cnc2nc(N)nc(N)c2n1)c1c(Cl)cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1Cl
InChIInChI=1S/C21H22Cl2N8O5/c1-2-31(8-10-7-26-18-15(27-10)17(24)29-21(25)30-18)16-11(22)5-9(6-12(16)23)19(34)28-13(20(35)36)3-4-14(32)33/h5-7,13H,2-4,8H2,1H3,(H,28,34)(H,32,33)(H,35,36)(H4,24,25,26,29,30)/t13-/m0/s1
InChIKeyRUSBCHWNOCHWHN-ZDUSSCGKSA-N
MW537.36 g/mol
LogP1.97
Rot. Bonds10

About (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid (PubChem CID 90672719) has the molecular formula C21H22Cl2N8O5 and a molecular weight of 537.36 g/mol. Its IUPAC name is (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid
PubChem CID90672719
Molecular FormulaC21H22Cl2N8O5
Molecular Weight537.36 g/mol
Exact Mass536.11
IUPAC Name(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid
SMILESCCN(Cc1cnc2nc(N)nc(N)c2n1)c1c(Cl)cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1Cl
InChIInChI=1S/C21H22Cl2N8O5/c1-2-31(8-10-7-26-18-15(27-10)17(24)29-21(25)30-18)16-11(22)5-9(6-12(16)23)19(34)28-13(20(35)36)3-4-14(32)33/h5-7,13H,2-4,8H2,1H3,(H,28,34)(H,32,33)(H,35,36)(H4,24,25,26,29,30)/t13-/m0/s1
InChIKeyRUSBCHWNOCHWHN-ZDUSSCGKSA-N
XLogP1.97
TPSA210.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.36
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 10713
(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxohexanoic acid
CID 170255875
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid
CID 21144557
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
dibutyl 2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
CID 13126113
(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
2-[[4-[cyclopropylmethyl-[(2,4-diaminopteridin-6-yl)methyl]amino]-3-methylbenzoyl]amino]pentanedioic acid
CID 11656387
(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
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026477
acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 139392161

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid (CID 90672719) is (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid is CCN(Cc1cnc2nc(N)nc(N)c2n1)c1c(Cl)cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1Cl.
What is the InChIKey of (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is RUSBCHWNOCHWHN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22Cl2N8O5/c1-2-31(8-10-7-26-18-15(27-10)17(24)29-21(25)30-18)16-11(22)5-9(6-12(16)23)19(34)28-13(20(35)36)3-4-14(32)33/h5-7,13H,2-4,8H2,1H3,(H,28,34)(H,32,33)(H,35,36)(H4,24,25,26,29,30)/t13-/m0/s1.
What are the key properties of (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 537.36 g/mol, XLogP of 1.97, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 90672719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).