(2S)-2-[[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid

C22H29N7O5 — CID 13478339

IUPAC(2S)-2-[[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid
SMILESCCc1nc(N)nc(N)c1N1CCN(c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)CC1
InChIInChI=1S/C22H29N7O5/c1-2-15-18(19(23)27-22(24)26-15)29-11-9-28(10-12-29)14-5-3-13(4-6-14)20(32)25-16(21(33)34)7-8-17(30)31/h3-6,16H,2,7-12H2,1H3,(H,25,32)(H,30,31)(H,33,34)(H4,23,24,26,27)/t16-/m0/s1
InChIKeyONVOGMLUIVMXJH-INIZCTEOSA-N
MW471.52 g/mol
LogP0.58
Rot. Bonds9

About (2S)-2-[[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid (PubChem CID 13478339) has the molecular formula C22H29N7O5 and a molecular weight of 471.52 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid
PubChem CID13478339
Molecular FormulaC22H29N7O5
Molecular Weight471.52 g/mol
Exact Mass471.22
IUPAC Name(2S)-2-[[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid
SMILESCCc1nc(N)nc(N)c1N1CCN(c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)CC1
InChIInChI=1S/C22H29N7O5/c1-2-15-18(19(23)27-22(24)26-15)29-11-9-28(10-12-29)14-5-3-13(4-6-14)20(32)25-16(21(33)34)7-8-17(30)31/h3-6,16H,2,7-12H2,1H3,(H,25,32)(H,30,31)(H,33,34)(H4,23,24,26,27)/t16-/m0/s1
InChIKeyONVOGMLUIVMXJH-INIZCTEOSA-N
XLogP0.58
TPSA188.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[4-[4-(2,4-diamino-6-propylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid
CID 13478342
(2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,9,10-hexahydro-2H-pyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid
CID 137176585
(2S)-2-[[4-[2-(2,4-diamino-5-formyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 118987407
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122
(2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid
CID 124752186
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
(2S)-2-[[4-[1-(2-amino-4-methylpyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 67755420
(2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11487498
(2S)-2-[[4-[(6aR)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid
CID 135398645
(2S)-2-[[4-[(6aR)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid
CID 159463532
(2S)-2-[[4-[(2,4-diamino-5,7-dimethylpyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 14077673
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid (CID 13478339) is (2S)-2-[[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid is CCc1nc(N)nc(N)c1N1CCN(c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)CC1.
What is the InChIKey of (2S)-2-[[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid?
The InChIKey is ONVOGMLUIVMXJH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N7O5/c1-2-15-18(19(23)27-22(24)26-15)29-11-9-28(10-12-29)14-5-3-13(4-6-14)20(32)25-16(21(33)34)7-8-17(30)31/h3-6,16H,2,7-12H2,1H3,(H,25,32)(H,30,31)(H,33,34)(H4,23,24,26,27)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid has a molecular weight of 471.52 g/mol, XLogP of 0.58, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 13478339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).