(2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-ethoxycarbonylamino]benzoyl]amino]pentanedioic acid

C23H29N7O7 — CID 67756179

IUPAC(2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-ethoxycarbonylamino]benzoyl]amino]pentanedioic acid
SMILESCCOC(=O)N(CCC1CNc2nc(N)nc(N)c21)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C23H29N7O7/c1-2-37-23(36)30(10-9-13-11-26-19-17(13)18(24)28-22(25)29-19)14-5-3-12(4-6-14)20(33)27-15(21(34)35)7-8-16(31)32/h3-6,13,15H,2,7-11H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H5,24,25,26,28,29)/t13?,15-/m0/s1
InChIKeyZPGICSJITNLPSP-WUJWULDRSA-N
MW515.53 g/mol
LogP1.25
Rot. Bonds11

About (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-ethoxycarbonylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-ethoxycarbonylamino]benzoyl]amino]pentanedioic acid (PubChem CID 67756179) has the molecular formula C23H29N7O7 and a molecular weight of 515.53 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-ethoxycarbonylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-ethoxycarbonylamino]benzoyl]amino]pentanedioic acid
PubChem CID67756179
Molecular FormulaC23H29N7O7
Molecular Weight515.53 g/mol
Exact Mass515.21
IUPAC Name(2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-ethoxycarbonylamino]benzoyl]amino]pentanedioic acid
SMILESCCOC(=O)N(CCC1CNc2nc(N)nc(N)c21)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C23H29N7O7/c1-2-37-23(36)30(10-9-13-11-26-19-17(13)18(24)28-22(25)29-19)14-5-3-12(4-6-14)20(33)27-15(21(34)35)7-8-16(31)32/h3-6,13,15H,2,7-11H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H5,24,25,26,28,29)/t13?,15-/m0/s1
InChIKeyZPGICSJITNLPSP-WUJWULDRSA-N
XLogP1.25
TPSA223.09 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 51.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-ethoxycarbonylamino]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 22849022
(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-propylamino]benzoyl]amino]pentanedioic acid
CID 67756759
diethyl (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)ethyl-ethylamino]benzoyl]amino]pentanedioate
CID 10052603
calcium 2-[[4-[acetyl-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid
CID 135502266
(2S)-2-[[5-[2-(2,4-diamino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-1H-pyrrole-3-carbonyl]amino]pentanedioic acid
CID 54495811
(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]-methylamino]benzoyl]amino]pentanedioic acid
CID 139592917
(2S)-2-[[4-[[(6R)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid
CID 178110583
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
(2S)-2-[[4-[2-(2-amino-6-deuterio-4-oxo-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135949516
(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
2-[[4-[[2-amino-5-(2-ethoxy-2-oxoacetyl)-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
CID 135402452
(2S)-2-[[4-[(2,4-diamino-5,7-dimethylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 14077673

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-ethoxycarbonylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-ethoxycarbonylamino]benzoyl]amino]pentanedioic acid (CID 67756179) is (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-ethoxycarbonylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-ethoxycarbonylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-ethoxycarbonylamino]benzoyl]amino]pentanedioic acid is CCOC(=O)N(CCC1CNc2nc(N)nc(N)c21)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-ethoxycarbonylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is ZPGICSJITNLPSP-WUJWULDRSA-N. The full InChI is InChI=1S/C23H29N7O7/c1-2-37-23(36)30(10-9-13-11-26-19-17(13)18(24)28-22(25)29-19)14-5-3-12(4-6-14)20(33)27-15(21(34)35)7-8-16(31)32/h3-6,13,15H,2,7-11H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H5,24,25,26,28,29)/t13?,15-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-ethoxycarbonylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-ethoxycarbonylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 515.53 g/mol, XLogP of 1.25, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl-ethoxycarbonylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 67756179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).