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

C34H45N7O4 — CID 66881690

IUPACtert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(2-methyl-5-pyrimidin-4-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate
SMILESCc1ccc(-c2ccncn2)cc1NCC(=O)N(CCN(C(=O)OC(C)(C)C)C(C)C)CC(=O)N(C)N1Cc2ccccc2C1
InChIInChI=1S/C34H45N7O4/c1-24(2)41(33(44)45-34(4,5)6)17-16-39(22-32(43)38(7)40-20-27-10-8-9-11-28(27)21-40)31(42)19-36-30-18-26(13-12-25(30)3)29-14-15-35-23-37-29/h8-15,18,23-24,36H,16-17,19-22H2,1-7H3
InChIKeyADDQTICUUZOPCN-UHFFFAOYSA-N
MW615.78 g/mol
LogP4.73
Rot. Bonds11

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

tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(2-methyl-5-pyrimidin-4-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate (PubChem CID 66881690) has the molecular formula C34H45N7O4 and a molecular weight of 615.78 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(2-methyl-5-pyrimidin-4-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(2-methyl-5-pyrimidin-4-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate
PubChem CID66881690
Molecular FormulaC34H45N7O4
Molecular Weight615.78 g/mol
Exact Mass615.35
IUPAC Nametert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(2-methyl-5-pyrimidin-4-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate
SMILESCc1ccc(-c2ccncn2)cc1NCC(=O)N(CCN(C(=O)OC(C)(C)C)C(C)C)CC(=O)N(C)N1Cc2ccccc2C1
InChIInChI=1S/C34H45N7O4/c1-24(2)41(33(44)45-34(4,5)6)17-16-39(22-32(43)38(7)40-20-27-10-8-9-11-28(27)21-40)31(42)19-36-30-18-26(13-12-25(30)3)29-14-15-35-23-37-29/h8-15,18,23-24,36H,16-17,19-22H2,1-7H3
InChIKeyADDQTICUUZOPCN-UHFFFAOYSA-N
XLogP4.73
TPSA111.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.78
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(2-methyl-5-pyrimidin-4-ylanilino)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-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(2-methyl-5-pyrimidin-4-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(2-methyl-5-pyrimidin-4-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate (CID 66881690) is tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(2-methyl-5-pyrimidin-4-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(2-methyl-5-pyrimidin-4-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(2-methyl-5-pyrimidin-4-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate is Cc1ccc(-c2ccncn2)cc1NCC(=O)N(CCN(C(=O)OC(C)(C)C)C(C)C)CC(=O)N(C)N1Cc2ccccc2C1.
What is the InChIKey of tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(2-methyl-5-pyrimidin-4-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate?
The InChIKey is ADDQTICUUZOPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O4/c1-24(2)41(33(44)45-34(4,5)6)17-16-39(22-32(43)38(7)40-20-27-10-8-9-11-28(27)21-40)31(42)19-36-30-18-26(13-12-25(30)3)29-14-15-35-23-37-29/h8-15,18,23-24,36H,16-17,19-22H2,1-7H3.
What are the key properties of tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(2-methyl-5-pyrimidin-4-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate?
tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(2-methyl-5-pyrimidin-4-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate has a molecular weight of 615.78 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-(2-methyl-5-pyrimidin-4-ylanilino)acetyl]amino]ethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 66881690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).