tert-butyl N-[2-[4-(benzhydrylamino)-2-methylcyclopentyl]-2-oxoethyl]-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate

C39H43N5O5S — CID 150206078

IUPACtert-butyl N-[2-[4-(benzhydrylamino)-2-methylcyclopentyl]-2-oxoethyl]-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate
SMILESCC1CC(NC(c2ccccc2)c2ccccc2)CC1C(=O)CN(C(=O)OC(C)(C)C)c1cnc2c(ccn2S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C39H43N5O5S/c1-27-22-31(41-36(29-16-10-6-11-17-29)30-18-12-7-13-19-30)23-32(27)34(45)25-43(38(46)49-39(2,3)4)35-24-40-37-33(42-35)20-21-44(37)50(47,48)26-28-14-8-5-9-15-28/h5-21,24,27,31-32,36,41H,22-23,25-26H2,1-4H3
InChIKeyFQNAEFCMEWNMMF-UHFFFAOYSA-N
MW693.87 g/mol
LogP6.91
Rot. Bonds11

About tert-butyl N-[2-[4-(benzhydrylamino)-2-methylcyclopentyl]-2-oxoethyl]-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate

tert-butyl N-[2-[4-(benzhydrylamino)-2-methylcyclopentyl]-2-oxoethyl]-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate (PubChem CID 150206078) has the molecular formula C39H43N5O5S and a molecular weight of 693.87 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(benzhydrylamino)-2-methylcyclopentyl]-2-oxoethyl]-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(benzhydrylamino)-2-methylcyclopentyl]-2-oxoethyl]-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate
PubChem CID150206078
Molecular FormulaC39H43N5O5S
Molecular Weight693.87 g/mol
Exact Mass693.30
IUPAC Nametert-butyl N-[2-[4-(benzhydrylamino)-2-methylcyclopentyl]-2-oxoethyl]-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate
SMILESCC1CC(NC(c2ccccc2)c2ccccc2)CC1C(=O)CN(C(=O)OC(C)(C)C)c1cnc2c(ccn2S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C39H43N5O5S/c1-27-22-31(41-36(29-16-10-6-11-17-29)30-18-12-7-13-19-30)23-32(27)34(45)25-43(38(46)49-39(2,3)4)35-24-40-37-33(42-35)20-21-44(37)50(47,48)26-28-14-8-5-9-15-28/h5-21,24,27,31-32,36,41H,22-23,25-26H2,1-4H3
InChIKeyFQNAEFCMEWNMMF-UHFFFAOYSA-N
XLogP6.91
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.87
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(benzhydrylamino)-2-methylcyclopentyl]-2-oxoethyl]-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate?
The IUPAC name of tert-butyl N-[2-[4-(benzhydrylamino)-2-methylcyclopentyl]-2-oxoethyl]-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate (CID 150206078) is tert-butyl N-[2-[4-(benzhydrylamino)-2-methylcyclopentyl]-2-oxoethyl]-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(benzhydrylamino)-2-methylcyclopentyl]-2-oxoethyl]-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(benzhydrylamino)-2-methylcyclopentyl]-2-oxoethyl]-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate is CC1CC(NC(c2ccccc2)c2ccccc2)CC1C(=O)CN(C(=O)OC(C)(C)C)c1cnc2c(ccn2S(=O)(=O)Cc2ccccc2)n1.
What is the InChIKey of tert-butyl N-[2-[4-(benzhydrylamino)-2-methylcyclopentyl]-2-oxoethyl]-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate?
The InChIKey is FQNAEFCMEWNMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O5S/c1-27-22-31(41-36(29-16-10-6-11-17-29)30-18-12-7-13-19-30)23-32(27)34(45)25-43(38(46)49-39(2,3)4)35-24-40-37-33(42-35)20-21-44(37)50(47,48)26-28-14-8-5-9-15-28/h5-21,24,27,31-32,36,41H,22-23,25-26H2,1-4H3.
What are the key properties of tert-butyl N-[2-[4-(benzhydrylamino)-2-methylcyclopentyl]-2-oxoethyl]-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate?
tert-butyl N-[2-[4-(benzhydrylamino)-2-methylcyclopentyl]-2-oxoethyl]-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate has a molecular weight of 693.87 g/mol, XLogP of 6.91, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(benzhydrylamino)-2-methylcyclopentyl]-2-oxoethyl]-N-(5-benzylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)carbamate is sourced from PubChem (CID 150206078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).