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

C21H22Cl2N8O4 — CID 170255875

IUPAC(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxohexanoic acid
SMILESCC(=O)CC[C@H](NC(=O)c1cc(Cl)c(N(C)Cc2cnc3nc(N)nc(N)c3n2)c(Cl)c1)C(=O)O
InChIInChI=1S/C21H22Cl2N8O4/c1-9(32)3-4-14(20(34)35)28-19(33)10-5-12(22)16(13(23)6-10)31(2)8-11-7-26-18-15(27-11)17(24)29-21(25)30-18/h5-7,14H,3-4,8H2,1-2H3,(H,28,33)(H,34,35)(H4,24,25,26,29,30)/t14-/m0/s1
InChIKeyBVYCMDJZNKSOMS-AWEZNQCLSA-N
MW521.37 g/mol
LogP2.08
Rot. Bonds9

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

(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxohexanoic acid (PubChem CID 170255875) has the molecular formula C21H22Cl2N8O4 and a molecular weight of 521.37 g/mol. Its IUPAC name is (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxohexanoic acid
PubChem CID170255875
Molecular FormulaC21H22Cl2N8O4
Molecular Weight521.37 g/mol
Exact Mass520.11
IUPAC Name(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxohexanoic acid
SMILESCC(=O)CC[C@H](NC(=O)c1cc(Cl)c(N(C)Cc2cnc3nc(N)nc(N)c3n2)c(Cl)c1)C(=O)O
InChIInChI=1S/C21H22Cl2N8O4/c1-9(32)3-4-14(20(34)35)28-19(33)10-5-12(22)16(13(23)6-10)31(2)8-11-7-26-18-15(27-11)17(24)29-21(25)30-18/h5-7,14H,3-4,8H2,1-2H3,(H,28,33)(H,34,35)(H4,24,25,26,29,30)/t14-/m0/s1
InChIKeyBVYCMDJZNKSOMS-AWEZNQCLSA-N
XLogP2.08
TPSA190.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.37
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxohexanoic 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
dibutyl 2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
CID 13126113
(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-ethylamino]benzoyl]amino]pentanedioic acid
CID 90672719
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
(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-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
CID 58019692
(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
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid
CID 14058547
(2S,6E)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-diazo-5-oxohexanoic acid
CID 135801411

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxohexanoic acid?
The IUPAC name of (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxohexanoic acid (CID 170255875) is (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxohexanoic acid is CC(=O)CC[C@H](NC(=O)c1cc(Cl)c(N(C)Cc2cnc3nc(N)nc(N)c3n2)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxohexanoic acid?
The InChIKey is BVYCMDJZNKSOMS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22Cl2N8O4/c1-9(32)3-4-14(20(34)35)28-19(33)10-5-12(22)16(13(23)6-10)31(2)8-11-7-26-18-15(27-11)17(24)29-21(25)30-18/h5-7,14H,3-4,8H2,1-2H3,(H,28,33)(H,34,35)(H4,24,25,26,29,30)/t14-/m0/s1.
What are the key properties of (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxohexanoic acid?
(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxohexanoic acid has a molecular weight of 521.37 g/mol, XLogP of 2.08, 9 rotatable bonds, 4 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-methylamino]benzoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 170255875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).