dibenzyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate

C33H31N7O6 — CID 174524463

IUPACdibenzyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)OCc4ccccc4)C(=O)OCc4ccccc4)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C33H31N7O6/c34-33-39-29-28(31(43)40-33)37-25(18-36-29)17-35-24-13-11-23(12-14-24)30(42)38-26(32(44)46-20-22-9-5-2-6-10-22)15-16-27(41)45-19-21-7-3-1-4-8-21/h1-14,18,26,35H,15-17,19-20H2,(H,38,42)(H3,34,36,39,40,43)/t26-/m0/s1
InChIKeyPMPIWZKJKOHVSI-SANMLTNESA-N
MW621.65 g/mol
LogP3.27
Rot. Bonds13

About dibenzyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate

dibenzyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate (PubChem CID 174524463) has the molecular formula C33H31N7O6 and a molecular weight of 621.65 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
PubChem CID174524463
Molecular FormulaC33H31N7O6
Molecular Weight621.65 g/mol
Exact Mass621.23
IUPAC Namedibenzyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)OCc4ccccc4)C(=O)OCc4ccccc4)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C33H31N7O6/c34-33-39-29-28(31(43)40-33)37-25(18-36-29)17-35-24-13-11-23(12-14-24)30(42)38-26(32(44)46-20-22-9-5-2-6-10-22)15-16-27(41)45-19-21-7-3-1-4-8-21/h1-14,18,26,35H,15-17,19-20H2,(H,38,42)(H3,34,36,39,40,43)/t26-/m0/s1
InChIKeyPMPIWZKJKOHVSI-SANMLTNESA-N
XLogP3.27
TPSA191.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.65
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze dibenzyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate with MolForge

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Related Compounds

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;phosphane
CID 162082079
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;molybdenum
CID 174873734
(2S)-5-(6-aminohexoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 139935712
lithium;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride
CID 174810447
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342
potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;chloride
CID 174962884
potassium (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 135804810
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxopentanoic acid
CID 137168440
copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)
CID 175191923
(2R)-2-[[(4S)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 137168942
(2S)-2-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 135564711

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The IUPAC name of dibenzyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate (CID 174524463) is dibenzyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate.
What is the SMILES notation for dibenzyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The canonical SMILES for dibenzyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)OCc4ccccc4)C(=O)OCc4ccccc4)cc3)nc2c(=O)[nH]1.
What is the InChIKey of dibenzyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The InChIKey is PMPIWZKJKOHVSI-SANMLTNESA-N. The full InChI is InChI=1S/C33H31N7O6/c34-33-39-29-28(31(43)40-33)37-25(18-36-29)17-35-24-13-11-23(12-14-24)30(42)38-26(32(44)46-20-22-9-5-2-6-10-22)15-16-27(41)45-19-21-7-3-1-4-8-21/h1-14,18,26,35H,15-17,19-20H2,(H,38,42)(H3,34,36,39,40,43)/t26-/m0/s1.
What are the key properties of dibenzyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
dibenzyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate has a molecular weight of 621.65 g/mol, XLogP of 3.27, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 174524463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).