tert-butyl N-[1-(2-acetylhydrazinyl)-5-[2-[(6-carbamoyloxypurin-9-yl)methyl]-3,4-dichlorophenoxy]-1-oxopentan-2-yl]carbamate

C25H30Cl2N8O7 — CID 175291439

IUPACtert-butyl N-[1-(2-acetylhydrazinyl)-5-[2-[(6-carbamoyloxypurin-9-yl)methyl]-3,4-dichlorophenoxy]-1-oxopentan-2-yl]carbamate
SMILESCC(=O)NNC(=O)C(CCCOc1ccc(Cl)c(Cl)c1Cn1cnc2c(OC(N)=O)ncnc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H30Cl2N8O7/c1-13(36)33-34-21(37)16(32-24(39)42-25(2,3)4)6-5-9-40-17-8-7-15(26)18(27)14(17)10-35-12-31-19-20(35)29-11-30-22(19)41-23(28)38/h7-8,11-12,16H,5-6,9-10H2,1-4H3,(H2,28,38)(H,32,39)(H,33,36)(H,34,37)
InChIKeyAVJJRHIYDMLLDV-UHFFFAOYSA-N
MW625.47 g/mol
LogP2.86
Rot. Bonds10

About tert-butyl N-[1-(2-acetylhydrazinyl)-5-[2-[(6-carbamoyloxypurin-9-yl)methyl]-3,4-dichlorophenoxy]-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-(2-acetylhydrazinyl)-5-[2-[(6-carbamoyloxypurin-9-yl)methyl]-3,4-dichlorophenoxy]-1-oxopentan-2-yl]carbamate (PubChem CID 175291439) has the molecular formula C25H30Cl2N8O7 and a molecular weight of 625.47 g/mol. Its IUPAC name is tert-butyl N-[1-(2-acetylhydrazinyl)-5-[2-[(6-carbamoyloxypurin-9-yl)methyl]-3,4-dichlorophenoxy]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-acetylhydrazinyl)-5-[2-[(6-carbamoyloxypurin-9-yl)methyl]-3,4-dichlorophenoxy]-1-oxopentan-2-yl]carbamate
PubChem CID175291439
Molecular FormulaC25H30Cl2N8O7
Molecular Weight625.47 g/mol
Exact Mass624.16
IUPAC Nametert-butyl N-[1-(2-acetylhydrazinyl)-5-[2-[(6-carbamoyloxypurin-9-yl)methyl]-3,4-dichlorophenoxy]-1-oxopentan-2-yl]carbamate
SMILESCC(=O)NNC(=O)C(CCCOc1ccc(Cl)c(Cl)c1Cn1cnc2c(OC(N)=O)ncnc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H30Cl2N8O7/c1-13(36)33-34-21(37)16(32-24(39)42-25(2,3)4)6-5-9-40-17-8-7-15(26)18(27)14(17)10-35-12-31-19-20(35)29-11-30-22(19)41-23(28)38/h7-8,11-12,16H,5-6,9-10H2,1-4H3,(H2,28,38)(H,32,39)(H,33,36)(H,34,37)
InChIKeyAVJJRHIYDMLLDV-UHFFFAOYSA-N
XLogP2.86
TPSA201.68 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.47
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 166874037
tert-butyl (2R)-5-[2-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]methyl]-3,4-dichlorophenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 164575129
tert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate
CID 166874038
benzyl (2S)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11236024
(2R)-5-[4-[2-[(6-aminopurin-9-yl)methyl]-3,4-dichlorophenoxy]butyl]-2-methyl-2H-1,3,4-thiadiazol-3-amine
CID 175291380
[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(phenylmethoxyamino)pentyl] acetate
CID 23258207
tert-butyl N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 7256542
tert-butyl N-[1-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 55560475
tert-butyl N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 59438753
tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate
CID 134847294
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenoxypentanoic acid
CID 10086647
benzyl (2S)-5-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23258206

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-acetylhydrazinyl)-5-[2-[(6-carbamoyloxypurin-9-yl)methyl]-3,4-dichlorophenoxy]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-acetylhydrazinyl)-5-[2-[(6-carbamoyloxypurin-9-yl)methyl]-3,4-dichlorophenoxy]-1-oxopentan-2-yl]carbamate (CID 175291439) is tert-butyl N-[1-(2-acetylhydrazinyl)-5-[2-[(6-carbamoyloxypurin-9-yl)methyl]-3,4-dichlorophenoxy]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-acetylhydrazinyl)-5-[2-[(6-carbamoyloxypurin-9-yl)methyl]-3,4-dichlorophenoxy]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-acetylhydrazinyl)-5-[2-[(6-carbamoyloxypurin-9-yl)methyl]-3,4-dichlorophenoxy]-1-oxopentan-2-yl]carbamate is CC(=O)NNC(=O)C(CCCOc1ccc(Cl)c(Cl)c1Cn1cnc2c(OC(N)=O)ncnc21)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(2-acetylhydrazinyl)-5-[2-[(6-carbamoyloxypurin-9-yl)methyl]-3,4-dichlorophenoxy]-1-oxopentan-2-yl]carbamate?
The InChIKey is AVJJRHIYDMLLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N8O7/c1-13(36)33-34-21(37)16(32-24(39)42-25(2,3)4)6-5-9-40-17-8-7-15(26)18(27)14(17)10-35-12-31-19-20(35)29-11-30-22(19)41-23(28)38/h7-8,11-12,16H,5-6,9-10H2,1-4H3,(H2,28,38)(H,32,39)(H,33,36)(H,34,37).
What are the key properties of tert-butyl N-[1-(2-acetylhydrazinyl)-5-[2-[(6-carbamoyloxypurin-9-yl)methyl]-3,4-dichlorophenoxy]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-(2-acetylhydrazinyl)-5-[2-[(6-carbamoyloxypurin-9-yl)methyl]-3,4-dichlorophenoxy]-1-oxopentan-2-yl]carbamate has a molecular weight of 625.47 g/mol, XLogP of 2.86, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-acetylhydrazinyl)-5-[2-[(6-carbamoyloxypurin-9-yl)methyl]-3,4-dichlorophenoxy]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 175291439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).