tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(6-methoxypyridazin-3-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate

C34H45N7O5 — CID 131730817

IUPACtert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(6-methoxypyridazin-3-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate
SMILESCCN(CCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccc(-c2ccc(OC)nn2)cc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H45N7O5/c1-8-39(33(44)46-34(3,4)5)18-17-35-30(42)22-40(23-32(43)38(6)41-20-26-11-9-10-12-27(26)21-41)29-15-13-25(19-24(29)2)28-14-16-31(45-7)37-36-28/h9-16,19H,8,17-18,20-23H2,1-7H3,(H,35,42)
InChIKeyUKBCEAMRPKMQKW-UHFFFAOYSA-N
MW631.78 g/mol
LogP4.03
Rot. Bonds12

About tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(6-methoxypyridazin-3-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate

tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(6-methoxypyridazin-3-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate (PubChem CID 131730817) has the molecular formula C34H45N7O5 and a molecular weight of 631.78 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(6-methoxypyridazin-3-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]-4-(6-methoxypyridazin-3-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate
PubChem CID131730817
Molecular FormulaC34H45N7O5
Molecular Weight631.78 g/mol
Exact Mass631.35
IUPAC Nametert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(6-methoxypyridazin-3-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate
SMILESCCN(CCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccc(-c2ccc(OC)nn2)cc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H45N7O5/c1-8-39(33(44)46-34(3,4)5)18-17-35-30(42)22-40(23-32(43)38(6)41-20-26-11-9-10-12-27(26)21-41)29-15-13-25(19-24(29)2)28-14-16-31(45-7)37-36-28/h9-16,19H,8,17-18,20-23H2,1-7H3,(H,35,42)
InChIKeyUKBCEAMRPKMQKW-UHFFFAOYSA-N
XLogP4.03
TPSA120.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.78
LogP ≤ 54.03
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]-4-(6-methoxypyridazin-3-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]-4-(6-methoxypyridazin-3-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]-4-(6-methoxypyridazin-3-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate (CID 131730817) is tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(6-methoxypyridazin-3-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]-4-(6-methoxypyridazin-3-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]-4-(6-methoxypyridazin-3-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate is CCN(CCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccc(-c2ccc(OC)nn2)cc1C)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]-4-(6-methoxypyridazin-3-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate?
The InChIKey is UKBCEAMRPKMQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O5/c1-8-39(33(44)46-34(3,4)5)18-17-35-30(42)22-40(23-32(43)38(6)41-20-26-11-9-10-12-27(26)21-41)29-15-13-25(19-24(29)2)28-14-16-31(45-7)37-36-28/h9-16,19H,8,17-18,20-23H2,1-7H3,(H,35,42).
What are the key properties of tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(6-methoxypyridazin-3-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate?
tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(6-methoxypyridazin-3-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate has a molecular weight of 631.78 g/mol, XLogP of 4.03, 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-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-4-(6-methoxypyridazin-3-yl)-2-methylanilino]acetyl]amino]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 131730817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).