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

C32H42FN7O5 — CID 86650789

IUPACtert-butyl N-ethyl-N-[2-[[2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]carbamate
SMILESCCN(CCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1ccc(-c2noc(C)n2)cc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H42FN7O5/c1-8-38(31(43)44-32(4,5)6)14-13-34-28(41)19-39(27-12-10-23(15-21(27)2)30-35-22(3)45-36-30)20-29(42)37(7)40-17-24-9-11-26(33)16-25(24)18-40/h9-12,15-16H,8,13-14,17-20H2,1-7H3,(H,34,41)
InChIKeyGHBDVCGHJMTSKO-UHFFFAOYSA-N
MW623.73 g/mol
LogP4.06
Rot. Bonds11

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

tert-butyl N-ethyl-N-[2-[[2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]carbamate (PubChem CID 86650789) has the molecular formula C32H42FN7O5 and a molecular weight of 623.73 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[[2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[2-[[2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]carbamate
PubChem CID86650789
Molecular FormulaC32H42FN7O5
Molecular Weight623.73 g/mol
Exact Mass623.32
IUPAC Nametert-butyl N-ethyl-N-[2-[[2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]carbamate
SMILESCCN(CCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1ccc(-c2noc(C)n2)cc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H42FN7O5/c1-8-38(31(43)44-32(4,5)6)14-13-34-28(41)19-39(27-12-10-23(15-21(27)2)30-35-22(3)45-36-30)20-29(42)37(7)40-17-24-9-11-26(33)16-25(24)18-40/h9-12,15-16H,8,13-14,17-20H2,1-7H3,(H,34,41)
InChIKeyGHBDVCGHJMTSKO-UHFFFAOYSA-N
XLogP4.06
TPSA124.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.73
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-ethyl-N-[2-[[2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-[[2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[2-[[2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]carbamate (CID 86650789) is tert-butyl N-ethyl-N-[2-[[2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[2-[[2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[2-[[2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]carbamate is CCN(CCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1ccc(-c2noc(C)n2)cc1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[2-[[2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]carbamate?
The InChIKey is GHBDVCGHJMTSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FN7O5/c1-8-38(31(43)44-32(4,5)6)14-13-34-28(41)19-39(27-12-10-23(15-21(27)2)30-35-22(3)45-36-30)20-29(42)37(7)40-17-24-9-11-26(33)16-25(24)18-40/h9-12,15-16H,8,13-14,17-20H2,1-7H3,(H,34,41).
What are the key properties of tert-butyl N-ethyl-N-[2-[[2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]carbamate?
tert-butyl N-ethyl-N-[2-[[2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]carbamate has a molecular weight of 623.73 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[2-[[2-[N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 86650789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).