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

C35H45N5O9 — CID 54241046

IUPACdiethyl (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
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(C(=Cn2cnc3[nH]c(NC(=O)C(C)(C)C)cc3c2=O)COC2CCCCO2)cc1)C(=O)OCC
InChIInChI=1S/C35H45N5O9/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/h11-14,18-19,21,26,29,38H,6-10,15-17,20H2,1-5H3,(H,37,42)(H,39,45)/t26-,29?/m0/s1
InChIKeyQQAHUTJNFJBVKJ-QUWDGAPNSA-N
MW679.77 g/mol
LogP4.26
Rot. Bonds14

About 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

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 (PubChem CID 54241046) has the molecular formula C35H45N5O9 and a molecular weight of 679.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethyl (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
PubChem CID54241046
Molecular FormulaC35H45N5O9
Molecular Weight679.77 g/mol
Exact Mass679.32
IUPAC Namediethyl (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
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(C(=Cn2cnc3[nH]c(NC(=O)C(C)(C)C)cc3c2=O)COC2CCCCO2)cc1)C(=O)OCC
InChIInChI=1S/C35H45N5O9/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/h11-14,18-19,21,26,29,38H,6-10,15-17,20H2,1-5H3,(H,37,42)(H,39,45)/t26-,29?/m0/s1
InChIKeyQQAHUTJNFJBVKJ-QUWDGAPNSA-N
XLogP4.26
TPSA179.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.77
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CC[C@H](NC(=O)c1ccc(C(=Cn2cnc3[nH]c(NC(=O)C(C)(C)C)cc3c2=O)COC2CCCCO2)cc1)C(=O)OCC.
What is the InChIKey of 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?
The InChIKey is QQAHUTJNFJBVKJ-QUWDGAPNSA-N. The full InChI is InChI=1S/C35H45N5O9/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/h11-14,18-19,21,26,29,38H,6-10,15-17,20H2,1-5H3,(H,37,42)(H,39,45)/t26-,29?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 679.77 g/mol, XLogP of 4.26, 14 rotatable bonds, 3 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-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(oxan-2-yloxy)prop-1-en-2-yl]benzoyl]amino]pentanedioate is sourced from PubChem (CID 54241046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).