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

C36H46FN5O4 — CID 123659069

IUPACtert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate
SMILESCc1ccc(-c2ccc(F)cc2)cc1N(CC(=O)NCCN(C(=O)OC(C)(C)C)C(C)C)CC(=O)N(C)N1Cc2ccccc2C1
InChIInChI=1S/C36H46FN5O4/c1-25(2)42(35(45)46-36(4,5)6)19-18-38-33(43)23-40(24-34(44)39(7)41-21-29-10-8-9-11-30(29)22-41)32-20-28(13-12-26(32)3)27-14-16-31(37)17-15-27/h8-17,20,25H,18-19,21-24H2,1-7H3,(H,38,43)
InChIKeyAETPJFXSMKOVJU-UHFFFAOYSA-N
MW631.79 g/mol
LogP5.76
Rot. Bonds11

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

tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate (PubChem CID 123659069) has the molecular formula C36H46FN5O4 and a molecular weight of 631.79 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylanilino]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]-5-(4-fluorophenyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate
PubChem CID123659069
Molecular FormulaC36H46FN5O4
Molecular Weight631.79 g/mol
Exact Mass631.35
IUPAC Nametert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate
SMILESCc1ccc(-c2ccc(F)cc2)cc1N(CC(=O)NCCN(C(=O)OC(C)(C)C)C(C)C)CC(=O)N(C)N1Cc2ccccc2C1
InChIInChI=1S/C36H46FN5O4/c1-25(2)42(35(45)46-36(4,5)6)19-18-38-33(43)23-40(24-34(44)39(7)41-21-29-10-8-9-11-30(29)22-41)32-20-28(13-12-26(32)3)27-14-16-31(37)17-15-27/h8-17,20,25H,18-19,21-24H2,1-7H3,(H,38,43)
InChIKeyAETPJFXSMKOVJU-UHFFFAOYSA-N
XLogP5.76
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.79
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylanilino]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]-5-(4-fluorophenyl)-2-methylanilino]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]-5-(4-fluorophenyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate (CID 123659069) is tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylanilino]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]-5-(4-fluorophenyl)-2-methylanilino]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]-5-(4-fluorophenyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate is Cc1ccc(-c2ccc(F)cc2)cc1N(CC(=O)NCCN(C(=O)OC(C)(C)C)C(C)C)CC(=O)N(C)N1Cc2ccccc2C1.
What is the InChIKey of tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate?
The InChIKey is AETPJFXSMKOVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46FN5O4/c1-25(2)42(35(45)46-36(4,5)6)19-18-38-33(43)23-40(24-34(44)39(7)41-21-29-10-8-9-11-30(29)22-41)32-20-28(13-12-26(32)3)27-14-16-31(37)17-15-27/h8-17,20,25H,18-19,21-24H2,1-7H3,(H,38,43).
What are the key properties of tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate?
tert-butyl N-[2-[[2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-5-(4-fluorophenyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate has a molecular weight of 631.79 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-fluorophenyl)-2-methylanilino]acetyl]amino]ethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 123659069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).