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

C33H45N7O5 — CID 123685639

IUPACtert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate
SMILESCc1nc(-c2ccc(C)c(N(CC(=O)NCCN(C(=O)OC(C)(C)C)C(C)C)CC(=O)N(C)N3Cc4ccccc4C3)c2)no1
InChIInChI=1S/C33H45N7O5/c1-22(2)40(32(43)44-33(5,6)7)16-15-34-29(41)20-38(28-17-25(14-13-23(28)3)31-35-24(4)45-36-31)21-30(42)37(8)39-18-26-11-9-10-12-27(26)19-39/h9-14,17,22H,15-16,18-21H2,1-8H3,(H,34,41)
InChIKeyUDYDZGKAZJORSL-UHFFFAOYSA-N
MW619.77 g/mol
LogP4.31
Rot. Bonds11

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

tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate (PubChem CID 123685639) has the molecular formula C33H45N7O5 and a molecular weight of 619.77 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate
PubChem CID123685639
Molecular FormulaC33H45N7O5
Molecular Weight619.77 g/mol
Exact Mass619.35
IUPAC Nametert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate
SMILESCc1nc(-c2ccc(C)c(N(CC(=O)NCCN(C(=O)OC(C)(C)C)C(C)C)CC(=O)N(C)N3Cc4ccccc4C3)c2)no1
InChIInChI=1S/C33H45N7O5/c1-22(2)40(32(43)44-33(5,6)7)16-15-34-29(41)20-38(28-17-25(14-13-23(28)3)31-35-24(4)45-36-31)21-30(42)37(8)39-18-26-11-9-10-12-27(26)19-39/h9-14,17,22H,15-16,18-21H2,1-8H3,(H,34,41)
InChIKeyUDYDZGKAZJORSL-UHFFFAOYSA-N
XLogP4.31
TPSA124.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.77
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate 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]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate (CID 123685639) is tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate is Cc1nc(-c2ccc(C)c(N(CC(=O)NCCN(C(=O)OC(C)(C)C)C(C)C)CC(=O)N(C)N3Cc4ccccc4C3)c2)no1.
What is the InChIKey of tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate?
The InChIKey is UDYDZGKAZJORSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O5/c1-22(2)40(32(43)44-33(5,6)7)16-15-34-29(41)20-38(28-17-25(14-13-23(28)3)31-35-24(4)45-36-31)21-30(42)37(8)39-18-26-11-9-10-12-27(26)19-39/h9-14,17,22H,15-16,18-21H2,1-8H3,(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]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate?
tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate has a molecular weight of 619.77 g/mol, XLogP of 4.31, 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-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 123685639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).