benzyl N-[2-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-methylanilino]-2-oxo-1-phenylethyl]carbamate

C40H37FN6O5 — CID 58739228

IUPACbenzyl N-[2-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-methylanilino]-2-oxo-1-phenylethyl]carbamate
SMILESCN(C(=O)C(NC(=O)OCc1ccccc1)c1ccccc1)c1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
InChIInChI=1S/C40H37FN6O5/c1-45(37(48)34(29-12-6-3-7-13-29)44-39(50)52-25-28-10-4-2-5-11-28)31-20-18-26(19-21-31)22-33-42-35-36(43-33)46(23-27-16-17-27)40(51)47(38(35)49)24-30-14-8-9-15-32(30)41/h2-15,18-21,27,34H,16-17,22-25H2,1H3,(H,42,43)(H,44,50)
InChIKeyKQFFRCAYTMOVMF-UHFFFAOYSA-N
MW700.77 g/mol
LogP5.70
Rot. Bonds12

About benzyl N-[2-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-methylanilino]-2-oxo-1-phenylethyl]carbamate

benzyl N-[2-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-methylanilino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 58739228) has the molecular formula C40H37FN6O5 and a molecular weight of 700.77 g/mol. Its IUPAC name is benzyl N-[2-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-methylanilino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-methylanilino]-2-oxo-1-phenylethyl]carbamate
PubChem CID58739228
Molecular FormulaC40H37FN6O5
Molecular Weight700.77 g/mol
Exact Mass700.28
IUPAC Namebenzyl N-[2-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-methylanilino]-2-oxo-1-phenylethyl]carbamate
SMILESCN(C(=O)C(NC(=O)OCc1ccccc1)c1ccccc1)c1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
InChIInChI=1S/C40H37FN6O5/c1-45(37(48)34(29-12-6-3-7-13-29)44-39(50)52-25-28-10-4-2-5-11-28)31-20-18-26(19-21-31)22-33-42-35-36(43-33)46(23-27-16-17-27)40(51)47(38(35)49)24-30-14-8-9-15-32(30)41/h2-15,18-21,27,34H,16-17,22-25H2,1H3,(H,42,43)(H,44,50)
InChIKeyKQFFRCAYTMOVMF-UHFFFAOYSA-N
XLogP5.70
TPSA131.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.77
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl N-[2-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-methylanilino]-2-oxo-1-phenylethyl]carbamate with MolForge

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Related Compounds

N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 58739261
4-amino-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,1-dimethylpyrazole-3-carboxamide
CID 58739249
N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 10482774
3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium
CID 163437744
N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-propan-2-yl-2-pyridin-3-ylacetamide
CID 58739254
trans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate
CID 142841378
5-chloro-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 10258200
N-[6-[[1-[(2-fluorophenyl)methyl]-3-(oxan-2-ylmethyl)-2,6-dioxo-7H-purin-8-yl]methyl]-3-pyridinyl]acetamide
CID 10097705
ethyl 2-[methyl-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
CID 141172480
3-benzyl-8-[(2,6-difluorophenyl)methyl]-1-ethyl-7H-purine-2,6-dione
CID 46233314
benzyl N-[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267837
8-[(4-bromophenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylmethoxyethyl)-7H-purine-2,6-dione
CID 102243600

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-methylanilino]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-methylanilino]-2-oxo-1-phenylethyl]carbamate (CID 58739228) is benzyl N-[2-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-methylanilino]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-methylanilino]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-methylanilino]-2-oxo-1-phenylethyl]carbamate is CN(C(=O)C(NC(=O)OCc1ccccc1)c1ccccc1)c1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1.
What is the InChIKey of benzyl N-[2-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-methylanilino]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is KQFFRCAYTMOVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37FN6O5/c1-45(37(48)34(29-12-6-3-7-13-29)44-39(50)52-25-28-10-4-2-5-11-28)31-20-18-26(19-21-31)22-33-42-35-36(43-33)46(23-27-16-17-27)40(51)47(38(35)49)24-30-14-8-9-15-32(30)41/h2-15,18-21,27,34H,16-17,22-25H2,1H3,(H,42,43)(H,44,50).
What are the key properties of benzyl N-[2-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-methylanilino]-2-oxo-1-phenylethyl]carbamate?
benzyl N-[2-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-methylanilino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 700.77 g/mol, XLogP of 5.70, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-methylanilino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 58739228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).