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

C30H42ClN5O4 — CID 66881699

IUPACtert-butyl N-[2-(3-chloro-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-methylanilino)ethyl]-N-propan-2-ylcarbamate
SMILESCc1c(Cl)cccc1N(CCN(C(=O)OC(C)(C)C)C(C)C)C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1
InChIInChI=1S/C30H42ClN5O4/c1-21(2)35(29(39)40-30(4,5)6)15-16-36(26-14-10-13-25(31)22(26)3)28(38)18-32-17-27(37)33(7)34-19-23-11-8-9-12-24(23)20-34/h8-14,21,32H,15-20H2,1-7H3
InChIKeyZHNQDCROTUVSAY-UHFFFAOYSA-N
MW572.15 g/mol
LogP4.61
Rot. Bonds10

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

tert-butyl N-[2-(3-chloro-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-methylanilino)ethyl]-N-propan-2-ylcarbamate (PubChem CID 66881699) has the molecular formula C30H42ClN5O4 and a molecular weight of 572.15 g/mol. Its IUPAC name is tert-butyl N-[2-(3-chloro-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-methylanilino)ethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-chloro-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-methylanilino)ethyl]-N-propan-2-ylcarbamate
PubChem CID66881699
Molecular FormulaC30H42ClN5O4
Molecular Weight572.15 g/mol
Exact Mass571.29
IUPAC Nametert-butyl N-[2-(3-chloro-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-methylanilino)ethyl]-N-propan-2-ylcarbamate
SMILESCc1c(Cl)cccc1N(CCN(C(=O)OC(C)(C)C)C(C)C)C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1
InChIInChI=1S/C30H42ClN5O4/c1-21(2)35(29(39)40-30(4,5)6)15-16-36(26-14-10-13-25(31)22(26)3)28(38)18-32-17-27(37)33(7)34-19-23-11-8-9-12-24(23)20-34/h8-14,21,32H,15-20H2,1-7H3
InChIKeyZHNQDCROTUVSAY-UHFFFAOYSA-N
XLogP4.61
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.15
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-(3-chloro-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-methylanilino)ethyl]-N-propan-2-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-chloro-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-methylanilino)ethyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[2-(3-chloro-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-methylanilino)ethyl]-N-propan-2-ylcarbamate (CID 66881699) is tert-butyl N-[2-(3-chloro-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-methylanilino)ethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(3-chloro-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-methylanilino)ethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[2-(3-chloro-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-methylanilino)ethyl]-N-propan-2-ylcarbamate is Cc1c(Cl)cccc1N(CCN(C(=O)OC(C)(C)C)C(C)C)C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1.
What is the InChIKey of tert-butyl N-[2-(3-chloro-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-methylanilino)ethyl]-N-propan-2-ylcarbamate?
The InChIKey is ZHNQDCROTUVSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClN5O4/c1-21(2)35(29(39)40-30(4,5)6)15-16-36(26-14-10-13-25(31)22(26)3)28(38)18-32-17-27(37)33(7)34-19-23-11-8-9-12-24(23)20-34/h8-14,21,32H,15-20H2,1-7H3.
What are the key properties of tert-butyl N-[2-(3-chloro-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-methylanilino)ethyl]-N-propan-2-ylcarbamate?
tert-butyl N-[2-(3-chloro-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-methylanilino)ethyl]-N-propan-2-ylcarbamate has a molecular weight of 572.15 g/mol, XLogP of 4.61, 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-(3-chloro-N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-2-methylanilino)ethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 66881699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).