[(E,2S)-7-(dimethylamino)-1-[[1-[[6-(3,3-dimethylbutyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid

C27H36N8O5 — CID 146349137

IUPAC[(E,2S)-7-(dimethylamino)-1-[[1-[[6-(3,3-dimethylbutyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
SMILESCN(C)C(=O)/C=C/CC[C@H](NC(=O)O)C(=O)Nc1cccn(Cc2nc3ncnc(CCC(C)(C)C)c3[nH]2)c1=O
InChIInChI=1S/C27H36N8O5/c1-27(2,3)13-12-17-22-23(29-16-28-17)33-20(32-22)15-35-14-8-10-19(25(35)38)30-24(37)18(31-26(39)40)9-6-7-11-21(36)34(4)5/h7-8,10-11,14,16,18,31H,6,9,12-13,15H2,1-5H3,(H,30,37)(H,39,40)(H,28,29,32,33)/b11-7+/t18-/m0/s1
InChIKeyHBSHXKCHZVRVQX-DBEXCURXSA-N
MW552.64 g/mol
LogP2.54
Rot. Bonds11

About [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(3,3-dimethylbutyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid

[(E,2S)-7-(dimethylamino)-1-[[1-[[6-(3,3-dimethylbutyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (PubChem CID 146349137) has the molecular formula C27H36N8O5 and a molecular weight of 552.64 g/mol. Its IUPAC name is [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(3,3-dimethylbutyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.

Molecular Properties

Compound Name[(E,2S)-7-(dimethylamino)-1-[[1-[[6-(3,3-dimethylbutyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
PubChem CID146349137
Molecular FormulaC27H36N8O5
Molecular Weight552.64 g/mol
Exact Mass552.28
IUPAC Name[(E,2S)-7-(dimethylamino)-1-[[1-[[6-(3,3-dimethylbutyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
SMILESCN(C)C(=O)/C=C/CC[C@H](NC(=O)O)C(=O)Nc1cccn(Cc2nc3ncnc(CCC(C)(C)C)c3[nH]2)c1=O
InChIInChI=1S/C27H36N8O5/c1-27(2,3)13-12-17-22-23(29-16-28-17)33-20(32-22)15-35-14-8-10-19(25(35)38)30-24(37)18(31-26(39)40)9-6-7-11-21(36)34(4)5/h7-8,10-11,14,16,18,31H,6,9,12-13,15H2,1-5H3,(H,30,37)(H,39,40)(H,28,29,32,33)/b11-7+/t18-/m0/s1
InChIKeyHBSHXKCHZVRVQX-DBEXCURXSA-N
XLogP2.54
TPSA175.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(3,3-dimethylbutyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(3,3-dimethylbutyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?
The IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(3,3-dimethylbutyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (CID 146349137) is [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(3,3-dimethylbutyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.
What is the SMILES notation for [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(3,3-dimethylbutyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?
The canonical SMILES for [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(3,3-dimethylbutyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is CN(C)C(=O)/C=C/CC[C@H](NC(=O)O)C(=O)Nc1cccn(Cc2nc3ncnc(CCC(C)(C)C)c3[nH]2)c1=O.
What is the InChIKey of [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(3,3-dimethylbutyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?
The InChIKey is HBSHXKCHZVRVQX-DBEXCURXSA-N. The full InChI is InChI=1S/C27H36N8O5/c1-27(2,3)13-12-17-22-23(29-16-28-17)33-20(32-22)15-35-14-8-10-19(25(35)38)30-24(37)18(31-26(39)40)9-6-7-11-21(36)34(4)5/h7-8,10-11,14,16,18,31H,6,9,12-13,15H2,1-5H3,(H,30,37)(H,39,40)(H,28,29,32,33)/b11-7+/t18-/m0/s1.
What are the key properties of [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(3,3-dimethylbutyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?
[(E,2S)-7-(dimethylamino)-1-[[1-[[6-(3,3-dimethylbutyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid has a molecular weight of 552.64 g/mol, XLogP of 2.54, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-7-(dimethylamino)-1-[[1-[[6-(3,3-dimethylbutyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is sourced from PubChem (CID 146349137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).