tert-butyl N-[2-(5-cyano-2-methyl-N-[2-[[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-ethylcarbamate

C32H43N5O4 — CID 66880347

IUPACtert-butyl N-[2-(5-cyano-2-methyl-N-[2-[[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-ethylcarbamate
SMILESCCN(CCN(C(=O)CNCC(=O)N(C)C1Cc2ccc(C)cc2C1)c1cc(C#N)ccc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H43N5O4/c1-8-36(31(40)41-32(4,5)6)13-14-37(28-16-24(19-33)11-10-23(28)3)30(39)21-34-20-29(38)35(7)27-17-25-12-9-22(2)15-26(25)18-27/h9-12,15-16,27,34H,8,13-14,17-18,20-21H2,1-7H3
InChIKeyFIDSYHYSMQLEGI-UHFFFAOYSA-N
MW561.73 g/mol
LogP3.98
Rot. Bonds10

About tert-butyl N-[2-(5-cyano-2-methyl-N-[2-[[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-ethylcarbamate

tert-butyl N-[2-(5-cyano-2-methyl-N-[2-[[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-ethylcarbamate (PubChem CID 66880347) has the molecular formula C32H43N5O4 and a molecular weight of 561.73 g/mol. Its IUPAC name is tert-butyl N-[2-(5-cyano-2-methyl-N-[2-[[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-cyano-2-methyl-N-[2-[[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-ethylcarbamate
PubChem CID66880347
Molecular FormulaC32H43N5O4
Molecular Weight561.73 g/mol
Exact Mass561.33
IUPAC Nametert-butyl N-[2-(5-cyano-2-methyl-N-[2-[[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-ethylcarbamate
SMILESCCN(CCN(C(=O)CNCC(=O)N(C)C1Cc2ccc(C)cc2C1)c1cc(C#N)ccc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H43N5O4/c1-8-36(31(40)41-32(4,5)6)13-14-37(28-16-24(19-33)11-10-23(28)3)30(39)21-34-20-29(38)35(7)27-17-25-12-9-22(2)15-26(25)18-27/h9-12,15-16,27,34H,8,13-14,17-18,20-21H2,1-7H3
InChIKeyFIDSYHYSMQLEGI-UHFFFAOYSA-N
XLogP3.98
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.73
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-(5-cyano-2-methyl-N-[2-[[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-ethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-cyano-2-methyl-N-[2-[[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-(5-cyano-2-methyl-N-[2-[[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-ethylcarbamate (CID 66880347) is tert-butyl N-[2-(5-cyano-2-methyl-N-[2-[[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(5-cyano-2-methyl-N-[2-[[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-(5-cyano-2-methyl-N-[2-[[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-ethylcarbamate is CCN(CCN(C(=O)CNCC(=O)N(C)C1Cc2ccc(C)cc2C1)c1cc(C#N)ccc1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(5-cyano-2-methyl-N-[2-[[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-ethylcarbamate?
The InChIKey is FIDSYHYSMQLEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O4/c1-8-36(31(40)41-32(4,5)6)13-14-37(28-16-24(19-33)11-10-23(28)3)30(39)21-34-20-29(38)35(7)27-17-25-12-9-22(2)15-26(25)18-27/h9-12,15-16,27,34H,8,13-14,17-18,20-21H2,1-7H3.
What are the key properties of tert-butyl N-[2-(5-cyano-2-methyl-N-[2-[[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-ethylcarbamate?
tert-butyl N-[2-(5-cyano-2-methyl-N-[2-[[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-ethylcarbamate has a molecular weight of 561.73 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-cyano-2-methyl-N-[2-[[2-[methyl-(5-methyl-2,3-dihydro-1H-inden-2-yl)amino]-2-oxoethyl]amino]acetyl]anilino)ethyl]-N-ethylcarbamate is sourced from PubChem (CID 66880347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).