tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoate

C35H42N4O6 — CID 70043960

IUPACtert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoate
SMILESCc1ccccc1NC(=O)CNC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C35H42N4O6/c1-21(2)17-29(31(41)36-20-30(40)38-27-14-10-7-11-22(27)3)37-28(34(44)45-35(4,5)6)15-16-39-32(42)25-18-23-12-8-9-13-24(23)19-26(25)33(39)43/h7-14,18-19,21,28-29,37H,15-17,20H2,1-6H3,(H,36,41)(H,38,40)/t28-,29+/m1/s1
InChIKeyWUDCGQZMSVBJIZ-WDYNHAJCSA-N
MW614.74 g/mol
LogP4.60
Rot. Bonds12

About tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoate

tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoate (PubChem CID 70043960) has the molecular formula C35H42N4O6 and a molecular weight of 614.74 g/mol. Its IUPAC name is tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoate
PubChem CID70043960
Molecular FormulaC35H42N4O6
Molecular Weight614.74 g/mol
Exact Mass614.31
IUPAC Nametert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoate
SMILESCc1ccccc1NC(=O)CNC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C35H42N4O6/c1-21(2)17-29(31(41)36-20-30(40)38-27-14-10-7-11-22(27)3)37-28(34(44)45-35(4,5)6)15-16-39-32(42)25-18-23-12-8-9-13-24(23)19-26(25)33(39)43/h7-14,18-19,21,28-29,37H,15-17,20H2,1-6H3,(H,36,41)(H,38,40)/t28-,29+/m1/s1
InChIKeyWUDCGQZMSVBJIZ-WDYNHAJCSA-N
XLogP4.60
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.74
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoate?
The IUPAC name of tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoate (CID 70043960) is tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoate.
What is the SMILES notation for tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoate?
The canonical SMILES for tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoate is Cc1ccccc1NC(=O)CNC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoate?
The InChIKey is WUDCGQZMSVBJIZ-WDYNHAJCSA-N. The full InChI is InChI=1S/C35H42N4O6/c1-21(2)17-29(31(41)36-20-30(40)38-27-14-10-7-11-22(27)3)37-28(34(44)45-35(4,5)6)15-16-39-32(42)25-18-23-12-8-9-13-24(23)19-26(25)33(39)43/h7-14,18-19,21,28-29,37H,15-17,20H2,1-6H3,(H,36,41)(H,38,40)/t28-,29+/m1/s1.
What are the key properties of tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoate?
tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoate has a molecular weight of 614.74 g/mol, XLogP of 4.60, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]butanoate is sourced from PubChem (CID 70043960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).