methyl 3-[2-[[(2R)-2-[3-(1-tert-butylpyrrol-3-yl)-3-oxopropyl]-6-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecanoylamino]hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate

C51H70N8O9S — CID 156820530

About methyl 3-[2-[[(2R)-2-[3-(1-tert-butylpyrrol-3-yl)-3-oxopropyl]-6-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecanoylamino]hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate

methyl 3-[2-[[(2R)-2-[3-(1-tert-butylpyrrol-3-yl)-3-oxopropyl]-6-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecanoylamino]hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate (PubChem CID 156820530) has the molecular formula C51H70N8O9S and a molecular weight of 971.23 g/mol. Its IUPAC name is methyl 3-[2-[[(2R)-2-[3-(1-tert-butylpyrrol-3-yl)-3-oxopropyl]-6-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecanoylamino]hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-[[(2R)-2-[3-(1-tert-butylpyrrol-3-yl)-3-oxopropyl]-6-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecanoylamino]hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate
• PubChem CID: 156820530
• Molecular Formula: C51H70N8O9S
• Molecular Weight: 971.23 g/mol
• Exact Mass: 970.50
• IUPAC Name: methyl 3-[2-[[(2R)-2-[3-(1-tert-butylpyrrol-3-yl)-3-oxopropyl]-6-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecanoylamino]hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCCC(c2csc(NC(=O)[C@H](CCCCNC(=O)CCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CCC(=O)c3ccn(C(C)(C)C)c3)n2)C1
• InChI: InChI=1S/C51H70N8O9S/c1-51(2,3)58-30-26-36(32-58)41(60)24-22-34(45(63)56-49-54-39(33-69-49)35-18-16-29-57(31-35)50(67)68-4)17-12-14-28-53-42(61)21-11-9-7-5-6-8-10-13-27-52-38-20-15-19-37-44(38)48(66)59(47(37)65)40-23-25-43(62)55-46(40)64/h15,19-20,26,30,32-35,40,52H,5-14,16-18,21-25,27-29,31H2,1-4H3,(H,53,61)(H,54,56,63)(H,55,62,64)/t34-,35?,40?/m1/s1
• InChIKey: DFHJFOCBMWRVMH-PPEHXPKWSA-N
• XLogP: 8.17
• TPSA: 218.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.23
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(2R)-2-[3-(1-tert-butylpyrrol-3-yl)-3-oxopropyl]-6-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecanoylamino]hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate?

The IUPAC name of methyl 3-[2-[[(2R)-2-[3-(1-tert-butylpyrrol-3-yl)-3-oxopropyl]-6-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecanoylamino]hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate (CID 156820530) is methyl 3-[2-[[(2R)-2-[3-(1-tert-butylpyrrol-3-yl)-3-oxopropyl]-6-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecanoylamino]hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 3-[2-[[(2R)-2-[3-(1-tert-butylpyrrol-3-yl)-3-oxopropyl]-6-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecanoylamino]hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate?

The canonical SMILES for methyl 3-[2-[[(2R)-2-[3-(1-tert-butylpyrrol-3-yl)-3-oxopropyl]-6-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecanoylamino]hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate is COC(=O)N1CCCC(c2csc(NC(=O)[C@H](CCCCNC(=O)CCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CCC(=O)c3ccn(C(C)(C)C)c3)n2)C1.

What is the InChIKey of methyl 3-[2-[[(2R)-2-[3-(1-tert-butylpyrrol-3-yl)-3-oxopropyl]-6-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecanoylamino]hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate?

The InChIKey is DFHJFOCBMWRVMH-PPEHXPKWSA-N. The full InChI is InChI=1S/C51H70N8O9S/c1-51(2,3)58-30-26-36(32-58)41(60)24-22-34(45(63)56-49-54-39(33-69-49)35-18-16-29-57(31-35)50(67)68-4)17-12-14-28-53-42(61)21-11-9-7-5-6-8-10-13-27-52-38-20-15-19-37-44(38)48(66)59(47(37)65)40-23-25-43(62)55-46(40)64/h15,19-20,26,30,32-35,40,52H,5-14,16-18,21-25,27-29,31H2,1-4H3,(H,53,61)(H,54,56,63)(H,55,62,64)/t34-,35?,40?/m1/s1.

What are the key properties of methyl 3-[2-[[(2R)-2-[3-(1-tert-butylpyrrol-3-yl)-3-oxopropyl]-6-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecanoylamino]hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate?

methyl 3-[2-[[(2R)-2-[3-(1-tert-butylpyrrol-3-yl)-3-oxopropyl]-6-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecanoylamino]hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate has a molecular weight of 971.23 g/mol, XLogP of 8.17, 25 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[[(2R)-2-[3-(1-tert-butylpyrrol-3-yl)-3-oxopropyl]-6-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]undecanoylamino]hexanoyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 156820530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).