diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-hydroxy-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)propan-2-yl]benzoyl]amino]pentanedioate

C35H49N5O9 — CID 57040547

IUPACdiethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-hydroxy-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)propan-2-yl]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(C(COC2CCCCO2)CN2C=Nc3[nH]c(NC(=O)C(C)(C)C)cc3C2O)cc1)C(=O)OCC
InChIInChI=1S/C35H49N5O9/c1-6-46-28(41)16-15-26(33(44)47-7-2)37-31(42)23-13-11-22(12-14-23)24(20-49-29-10-8-9-17-48-29)19-40-21-36-30-25(32(40)43)18-27(38-30)39-34(45)35(3,4)5/h11-14,18,21,24,26,29,32,38,43H,6-10,15-17,19-20H2,1-5H3,(H,37,42)(H,39,45)/t24?,26-,29?,32?/m0/s1
InChIKeyAGCAUYLIGYFCTH-AWYGXTHDSA-N
MW683.80 g/mol
LogP4.30
Rot. Bonds15

About diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-hydroxy-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)propan-2-yl]benzoyl]amino]pentanedioate

diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-hydroxy-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)propan-2-yl]benzoyl]amino]pentanedioate (PubChem CID 57040547) has the molecular formula C35H49N5O9 and a molecular weight of 683.80 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-hydroxy-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)propan-2-yl]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-hydroxy-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)propan-2-yl]benzoyl]amino]pentanedioate
PubChem CID57040547
Molecular FormulaC35H49N5O9
Molecular Weight683.80 g/mol
Exact Mass683.35
IUPAC Namediethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-hydroxy-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)propan-2-yl]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(C(COC2CCCCO2)CN2C=Nc3[nH]c(NC(=O)C(C)(C)C)cc3C2O)cc1)C(=O)OCC
InChIInChI=1S/C35H49N5O9/c1-6-46-28(41)16-15-26(33(44)47-7-2)37-31(42)23-13-11-22(12-14-23)24(20-49-29-10-8-9-17-48-29)19-40-21-36-30-25(32(40)43)18-27(38-30)39-34(45)35(3,4)5/h11-14,18,21,24,26,29,32,38,43H,6-10,15-17,19-20H2,1-5H3,(H,37,42)(H,39,45)/t24?,26-,29?,32?/m0/s1
InChIKeyAGCAUYLIGYFCTH-AWYGXTHDSA-N
XLogP4.30
TPSA180.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.80
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-hydroxy-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)propan-2-yl]benzoyl]amino]pentanedioate with MolForge

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Related Compounds

diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)prop-1-en-2-yl]benzoyl]amino]pentanedioate
CID 54241046
diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioate
CID 67828671
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
N-(4-hydroxy-3-iodo-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)-2,2-dimethylpropanamide
CID 57082714
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl-formylamino]benzoyl]amino]pentanedioate
CID 135474508
N-[4-hydroxy-3-[2-(4-methylphenyl)ethynyl]-4,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2,2-dimethylpropanamide
CID 57040376
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
CID 71333622
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
CID 67876954
diethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate
CID 11070049

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-hydroxy-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)propan-2-yl]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-hydroxy-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)propan-2-yl]benzoyl]amino]pentanedioate (CID 57040547) is diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-hydroxy-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)propan-2-yl]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-hydroxy-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)propan-2-yl]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-hydroxy-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)propan-2-yl]benzoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(C(COC2CCCCO2)CN2C=Nc3[nH]c(NC(=O)C(C)(C)C)cc3C2O)cc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-hydroxy-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)propan-2-yl]benzoyl]amino]pentanedioate?
The InChIKey is AGCAUYLIGYFCTH-AWYGXTHDSA-N. The full InChI is InChI=1S/C35H49N5O9/c1-6-46-28(41)16-15-26(33(44)47-7-2)37-31(42)23-13-11-22(12-14-23)24(20-49-29-10-8-9-17-48-29)19-40-21-36-30-25(32(40)43)18-27(38-30)39-34(45)35(3,4)5/h11-14,18,21,24,26,29,32,38,43H,6-10,15-17,19-20H2,1-5H3,(H,37,42)(H,39,45)/t24?,26-,29?,32?/m0/s1.
What are the key properties of diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-hydroxy-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)propan-2-yl]benzoyl]amino]pentanedioate?
diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-hydroxy-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)propan-2-yl]benzoyl]amino]pentanedioate has a molecular weight of 683.80 g/mol, XLogP of 4.30, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[4-[1-[6-(2,2-dimethylpropanoylamino)-4-hydroxy-4,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)propan-2-yl]benzoyl]amino]pentanedioate is sourced from PubChem (CID 57040547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).