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

C30H39ClN6O4 — CID 66879993

IUPACtert-butyl N-[2-(2-chloro-5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCN(C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1)c1cc(C#N)ccc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C30H39ClN6O4/c1-21(2)36(29(40)41-30(3,4)5)13-14-37(26-15-22(16-32)11-12-25(26)31)28(39)18-33-17-27(38)34(6)35-19-23-9-7-8-10-24(23)20-35/h7-12,15,21,33H,13-14,17-20H2,1-6H3
InChIKeyFDANWESUHROJDF-UHFFFAOYSA-N
MW583.13 g/mol
LogP4.17
Rot. Bonds10

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

tert-butyl N-[2-(2-chloro-5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-propan-2-ylcarbamate (PubChem CID 66879993) has the molecular formula C30H39ClN6O4 and a molecular weight of 583.13 g/mol. Its IUPAC name is tert-butyl N-[2-(2-chloro-5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-chloro-5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-propan-2-ylcarbamate
PubChem CID66879993
Molecular FormulaC30H39ClN6O4
Molecular Weight583.13 g/mol
Exact Mass582.27
IUPAC Nametert-butyl N-[2-(2-chloro-5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCN(C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1)c1cc(C#N)ccc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C30H39ClN6O4/c1-21(2)36(29(40)41-30(3,4)5)13-14-37(26-15-22(16-32)11-12-25(26)31)28(39)18-33-17-27(38)34(6)35-19-23-9-7-8-10-24(23)20-35/h7-12,15,21,33H,13-14,17-20H2,1-6H3
InChIKeyFDANWESUHROJDF-UHFFFAOYSA-N
XLogP4.17
TPSA109.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.13
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-(2-chloro-5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]anilino)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-chloro-5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[2-(2-chloro-5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-propan-2-ylcarbamate (CID 66879993) is tert-butyl N-[2-(2-chloro-5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(2-chloro-5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[2-(2-chloro-5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-propan-2-ylcarbamate is CC(C)N(CCN(C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1)c1cc(C#N)ccc1Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(2-chloro-5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-propan-2-ylcarbamate?
The InChIKey is FDANWESUHROJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN6O4/c1-21(2)36(29(40)41-30(3,4)5)13-14-37(26-15-22(16-32)11-12-25(26)31)28(39)18-33-17-27(38)34(6)35-19-23-9-7-8-10-24(23)20-35/h7-12,15,21,33H,13-14,17-20H2,1-6H3.
What are the key properties of tert-butyl N-[2-(2-chloro-5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-propan-2-ylcarbamate?
tert-butyl N-[2-(2-chloro-5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-propan-2-ylcarbamate has a molecular weight of 583.13 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-chloro-5-cyano-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 66879993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).