N-[(3S)-1-[7-[(E)-but-2-enyl]-1-[2-[2-(methanesulfonamido)phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]-N-[(2-methylpropan-2-yl)oxy]formamide

C29H39N7O7S — CID 174871122

IUPACN-[(3S)-1-[7-[(E)-but-2-enyl]-1-[2-[2-(methanesulfonamido)phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]-N-[(2-methylpropan-2-yl)oxy]formamide
SMILESC/C=C/Cn1c(N2CCC[C@H](N(C=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)c1ccccc1NS(C)(=O)=O)c(=O)n2C
InChIInChI=1S/C29H39N7O7S/c1-7-8-16-34-24-25(30-27(34)33-15-11-12-20(17-33)36(19-37)43-29(2,3)4)32(5)28(40)35(26(24)39)18-23(38)21-13-9-10-14-22(21)31-44(6,41)42/h7-10,13-14,19-20,31H,11-12,15-18H2,1-6H3/b8-7+/t20-/m0/s1
InChIKeyJZTHPNWSTJVNAH-DUIUGDAFSA-N
MW629.74 g/mol
LogP1.88
Rot. Bonds11

About N-[(3S)-1-[7-[(E)-but-2-enyl]-1-[2-[2-(methanesulfonamido)phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]-N-[(2-methylpropan-2-yl)oxy]formamide

N-[(3S)-1-[7-[(E)-but-2-enyl]-1-[2-[2-(methanesulfonamido)phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]-N-[(2-methylpropan-2-yl)oxy]formamide (PubChem CID 174871122) has the molecular formula C29H39N7O7S and a molecular weight of 629.74 g/mol. Its IUPAC name is N-[(3S)-1-[7-[(E)-but-2-enyl]-1-[2-[2-(methanesulfonamido)phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]-N-[(2-methylpropan-2-yl)oxy]formamide.

Molecular Properties

Compound NameN-[(3S)-1-[7-[(E)-but-2-enyl]-1-[2-[2-(methanesulfonamido)phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]-N-[(2-methylpropan-2-yl)oxy]formamide
PubChem CID174871122
Molecular FormulaC29H39N7O7S
Molecular Weight629.74 g/mol
Exact Mass629.26
IUPAC NameN-[(3S)-1-[7-[(E)-but-2-enyl]-1-[2-[2-(methanesulfonamido)phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]-N-[(2-methylpropan-2-yl)oxy]formamide
SMILESC/C=C/Cn1c(N2CCC[C@H](N(C=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)c1ccccc1NS(C)(=O)=O)c(=O)n2C
InChIInChI=1S/C29H39N7O7S/c1-7-8-16-34-24-25(30-27(34)33-15-11-12-20(17-33)36(19-37)43-29(2,3)4)32(5)28(40)35(26(24)39)18-23(38)21-13-9-10-14-22(21)31-44(6,41)42/h7-10,13-14,19-20,31H,11-12,15-18H2,1-6H3/b8-7+/t20-/m0/s1
InChIKeyJZTHPNWSTJVNAH-DUIUGDAFSA-N
XLogP1.88
TPSA157.84 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.74
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S)-1-[1-[2-(2-acetamidophenyl)-2-oxoethyl]-7-[(E)-but-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753991
tert-butyl N-[1-[1-[2-(2-aminophenyl)-2-oxoethyl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 68690170
1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
CID 66753777
tert-butyl N-[(3R)-1-[7-but-2-enyl-3-methyl-1-[2-[2-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 90994341
1-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenyl]-1,3-dimethylurea
CID 91322036
tert-butyl N-[1-[1-[2-[2-(methoxycarbonylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753940
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 57499407
2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N,N-dimethylbenzamide;hydrochloride
CID 66753730
2-[2-[2-[8-[(3S)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-methylacetamide
CID 66753742
8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 87135768
tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[2-[2-(2-methylpropanoylamino)phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753522
tert-butyl N-[1-[7-but-2-ynyl-3-methyl-1-[2-[2-(methylsulfanylmethoxy)phenyl]-2-oxoethyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66754094

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[7-[(E)-but-2-enyl]-1-[2-[2-(methanesulfonamido)phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]-N-[(2-methylpropan-2-yl)oxy]formamide?
The IUPAC name of N-[(3S)-1-[7-[(E)-but-2-enyl]-1-[2-[2-(methanesulfonamido)phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]-N-[(2-methylpropan-2-yl)oxy]formamide (CID 174871122) is N-[(3S)-1-[7-[(E)-but-2-enyl]-1-[2-[2-(methanesulfonamido)phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]-N-[(2-methylpropan-2-yl)oxy]formamide.
What is the SMILES notation for N-[(3S)-1-[7-[(E)-but-2-enyl]-1-[2-[2-(methanesulfonamido)phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]-N-[(2-methylpropan-2-yl)oxy]formamide?
The canonical SMILES for N-[(3S)-1-[7-[(E)-but-2-enyl]-1-[2-[2-(methanesulfonamido)phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]-N-[(2-methylpropan-2-yl)oxy]formamide is C/C=C/Cn1c(N2CCC[C@H](N(C=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)c1ccccc1NS(C)(=O)=O)c(=O)n2C.
What is the InChIKey of N-[(3S)-1-[7-[(E)-but-2-enyl]-1-[2-[2-(methanesulfonamido)phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]-N-[(2-methylpropan-2-yl)oxy]formamide?
The InChIKey is JZTHPNWSTJVNAH-DUIUGDAFSA-N. The full InChI is InChI=1S/C29H39N7O7S/c1-7-8-16-34-24-25(30-27(34)33-15-11-12-20(17-33)36(19-37)43-29(2,3)4)32(5)28(40)35(26(24)39)18-23(38)21-13-9-10-14-22(21)31-44(6,41)42/h7-10,13-14,19-20,31H,11-12,15-18H2,1-6H3/b8-7+/t20-/m0/s1.
What are the key properties of N-[(3S)-1-[7-[(E)-but-2-enyl]-1-[2-[2-(methanesulfonamido)phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]-N-[(2-methylpropan-2-yl)oxy]formamide?
N-[(3S)-1-[7-[(E)-but-2-enyl]-1-[2-[2-(methanesulfonamido)phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]-N-[(2-methylpropan-2-yl)oxy]formamide has a molecular weight of 629.74 g/mol, XLogP of 1.88, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[7-[(E)-but-2-enyl]-1-[2-[2-(methanesulfonamido)phenyl]-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]-N-[(2-methylpropan-2-yl)oxy]formamide is sourced from PubChem (CID 174871122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).