tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate

C33H45N7O6 — CID 123343185

IUPACtert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate
SMILESCCN(CCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(-c2nn(CC)c(=O)o2)ccc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H45N7O6/c1-8-37(31(43)46-33(4,5)6)17-16-34-28(41)21-38(22-29(42)36(7)39-19-25-12-10-11-13-26(25)20-39)27-18-24(15-14-23(27)3)30-35-40(9-2)32(44)45-30/h10-15,18H,8-9,16-17,19-22H2,1-7H3,(H,34,41)
InChIKeyRWHKPUKRYCJKCQ-UHFFFAOYSA-N
MW635.77 g/mol
LogP3.40
Rot. Bonds12

About tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate

tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate (PubChem CID 123343185) has the molecular formula C33H45N7O6 and a molecular weight of 635.77 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate
PubChem CID123343185
Molecular FormulaC33H45N7O6
Molecular Weight635.77 g/mol
Exact Mass635.34
IUPAC Nametert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate
SMILESCCN(CCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(-c2nn(CC)c(=O)o2)ccc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H45N7O6/c1-8-37(31(43)46-33(4,5)6)17-16-34-28(41)21-38(22-29(42)36(7)39-19-25-12-10-11-13-26(25)20-39)27-18-24(15-14-23(27)3)30-35-40(9-2)32(44)45-30/h10-15,18H,8-9,16-17,19-22H2,1-7H3,(H,34,41)
InChIKeyRWHKPUKRYCJKCQ-UHFFFAOYSA-N
XLogP3.40
TPSA133.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.77
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate (CID 123343185) is tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate is CCN(CCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(-c2nn(CC)c(=O)o2)ccc1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate?
The InChIKey is RWHKPUKRYCJKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O6/c1-8-37(31(43)46-33(4,5)6)17-16-34-28(41)21-38(22-29(42)36(7)39-19-25-12-10-11-13-26(25)20-39)27-18-24(15-14-23(27)3)30-35-40(9-2)32(44)45-30/h10-15,18H,8-9,16-17,19-22H2,1-7H3,(H,34,41).
What are the key properties of tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate?
tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate has a molecular weight of 635.77 g/mol, XLogP of 3.40, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 123343185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).