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

C33H45N7O5 — CID 66881634

IUPACtert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-ethylcarbamate
SMILESCCc1ccc(-c2noc(C)n2)cc1NCC(=O)N(CCN(CC)C(=O)OC(C)(C)C)CC(=O)N(C)N1Cc2ccccc2C1
InChIInChI=1S/C33H45N7O5/c1-8-24-14-15-25(31-35-23(3)45-36-31)18-28(24)34-19-29(41)39(17-16-38(9-2)32(43)44-33(4,5)6)22-30(42)37(7)40-20-26-12-10-11-13-27(26)21-40/h10-15,18,34H,8-9,16-17,19-22H2,1-7H3
InChIKeyZORRKKXAMIWDHP-UHFFFAOYSA-N
MW619.77 g/mol
LogP4.49
Rot. Bonds12

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

tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-ethylcarbamate (PubChem CID 66881634) has the molecular formula C33H45N7O5 and a molecular weight of 619.77 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-ethylcarbamate
PubChem CID66881634
Molecular FormulaC33H45N7O5
Molecular Weight619.77 g/mol
Exact Mass619.35
IUPAC Nametert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-ethylcarbamate
SMILESCCc1ccc(-c2noc(C)n2)cc1NCC(=O)N(CCN(CC)C(=O)OC(C)(C)C)CC(=O)N(C)N1Cc2ccccc2C1
InChIInChI=1S/C33H45N7O5/c1-8-24-14-15-25(31-35-23(3)45-36-31)18-28(24)34-19-29(41)39(17-16-38(9-2)32(43)44-33(4,5)6)22-30(42)37(7)40-20-26-12-10-11-13-27(26)21-40/h10-15,18,34H,8-9,16-17,19-22H2,1-7H3
InChIKeyZORRKKXAMIWDHP-UHFFFAOYSA-N
XLogP4.49
TPSA124.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.77
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]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-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-ethylcarbamate (CID 66881634) is tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-ethylcarbamate is CCc1ccc(-c2noc(C)n2)cc1NCC(=O)N(CCN(CC)C(=O)OC(C)(C)C)CC(=O)N(C)N1Cc2ccccc2C1.
What is the InChIKey of tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-ethylcarbamate?
The InChIKey is ZORRKKXAMIWDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O5/c1-8-24-14-15-25(31-35-23(3)45-36-31)18-28(24)34-19-29(41)39(17-16-38(9-2)32(43)44-33(4,5)6)22-30(42)37(7)40-20-26-12-10-11-13-27(26)21-40/h10-15,18,34H,8-9,16-17,19-22H2,1-7H3.
What are the key properties of tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-ethylcarbamate?
tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-ethylcarbamate has a molecular weight of 619.77 g/mol, XLogP of 4.49, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-ethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 66881634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).