propan-2-yl N-[5-[1-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]pyrrolidin-3-yl]-11-[2-(2,2,6,6-tetramethylpiperidin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

C53H66N6O6 — CID 130317854

About propan-2-yl N-[5-[1-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]pyrrolidin-3-yl]-11-[2-(2,2,6,6-tetramethylpiperidin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

propan-2-yl N-[5-[1-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]pyrrolidin-3-yl]-11-[2-(2,2,6,6-tetramethylpiperidin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (PubChem CID 130317854) has the molecular formula C53H66N6O6 and a molecular weight of 883.15 g/mol. Its IUPAC name is propan-2-yl N-[5-[1-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]pyrrolidin-3-yl]-11-[2-(2,2,6,6-tetramethylpiperidin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[5-[1-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]pyrrolidin-3-yl]-11-[2-(2,2,6,6-tetramethylpiperidin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
• PubChem CID: 130317854
• Molecular Formula: C53H66N6O6
• Molecular Weight: 883.15 g/mol
• Exact Mass: 882.50
• IUPAC Name: propan-2-yl N-[5-[1-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]pyrrolidin-3-yl]-11-[2-(2,2,6,6-tetramethylpiperidin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
• SMILES: CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCC(C3Cc4ccccc4N(C(=O)CN4C(C)(C)CCCC4(C)C)c4cc(NC(=O)OC(C)C)ccc43)C1)c1ccccc1CC2
• InChI: InChI=1S/C53H66N6O6/c1-34(2)64-50(62)54-40-21-20-37-19-18-36-14-9-11-16-44(36)58(46(37)29-40)48(60)32-56-27-24-39(31-56)43-28-38-15-10-12-17-45(38)59(49(61)33-57-52(5,6)25-13-26-53(57,7)8)47-30-41(22-23-42(43)47)55-51(63)65-35(3)4/h9-12,14-17,20-23,29-30,34-35,39,43H,13,18-19,24-28,31-33H2,1-8H3,(H,54,62)(H,55,63)
• InChIKey: RBJCCQPXXDYLBV-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 123.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.15
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[5-[1-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]pyrrolidin-3-yl]-11-[2-(2,2,6,6-tetramethylpiperidin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?

The IUPAC name of propan-2-yl N-[5-[1-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]pyrrolidin-3-yl]-11-[2-(2,2,6,6-tetramethylpiperidin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (CID 130317854) is propan-2-yl N-[5-[1-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]pyrrolidin-3-yl]-11-[2-(2,2,6,6-tetramethylpiperidin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.

What is the SMILES notation for propan-2-yl N-[5-[1-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]pyrrolidin-3-yl]-11-[2-(2,2,6,6-tetramethylpiperidin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?

The canonical SMILES for propan-2-yl N-[5-[1-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]pyrrolidin-3-yl]-11-[2-(2,2,6,6-tetramethylpiperidin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCC(C3Cc4ccccc4N(C(=O)CN4C(C)(C)CCCC4(C)C)c4cc(NC(=O)OC(C)C)ccc43)C1)c1ccccc1CC2.

What is the InChIKey of propan-2-yl N-[5-[1-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]pyrrolidin-3-yl]-11-[2-(2,2,6,6-tetramethylpiperidin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?

The InChIKey is RBJCCQPXXDYLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66N6O6/c1-34(2)64-50(62)54-40-21-20-37-19-18-36-14-9-11-16-44(36)58(46(37)29-40)48(60)32-56-27-24-39(31-56)43-28-38-15-10-12-17-45(38)59(49(61)33-57-52(5,6)25-13-26-53(57,7)8)47-30-41(22-23-42(43)47)55-51(63)65-35(3)4/h9-12,14-17,20-23,29-30,34-35,39,43H,13,18-19,24-28,31-33H2,1-8H3,(H,54,62)(H,55,63).

What are the key properties of propan-2-yl N-[5-[1-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]pyrrolidin-3-yl]-11-[2-(2,2,6,6-tetramethylpiperidin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?

propan-2-yl N-[5-[1-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]pyrrolidin-3-yl]-11-[2-(2,2,6,6-tetramethylpiperidin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate has a molecular weight of 883.15 g/mol, XLogP of 10.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[5-[1-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]pyrrolidin-3-yl]-11-[2-(2,2,6,6-tetramethylpiperidin-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is sourced from PubChem (CID 130317854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).