tert-butyl N-[1-[[7-(hydroxymethyl)-5-oxo-3-[[2-oxo-2-[2-[2-[2-[2-(pent-4-ynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-1-phenylethyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate

C42H64N6O11 — CID 123705896

About tert-butyl N-[1-[[7-(hydroxymethyl)-5-oxo-3-[[2-oxo-2-[2-[2-[2-[2-(pent-4-ynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-1-phenylethyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[7-(hydroxymethyl)-5-oxo-3-[[2-oxo-2-[2-[2-[2-[2-(pent-4-ynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-1-phenylethyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 123705896) has the molecular formula C42H64N6O11 and a molecular weight of 829.00 g/mol. Its IUPAC name is tert-butyl N-[1-[[7-(hydroxymethyl)-5-oxo-3-[[2-oxo-2-[2-[2-[2-[2-(pent-4-ynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-1-phenylethyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[7-(hydroxymethyl)-5-oxo-3-[[2-oxo-2-[2-[2-[2-[2-(pent-4-ynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-1-phenylethyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 123705896
• Molecular Formula: C42H64N6O11
• Molecular Weight: 829.00 g/mol
• Exact Mass: 828.46
• IUPAC Name: tert-butyl N-[1-[[7-(hydroxymethyl)-5-oxo-3-[[2-oxo-2-[2-[2-[2-[2-(pent-4-ynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-1-phenylethyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: C#CCCC(=O)NCCOCCOCCOCCNC(=O)C(NC(=O)C1CCC2CCC(CO)C(NC(=O)C(CC)N(C)C(=O)OC(C)(C)C)C(=O)N21)c1ccccc1
• InChI: InChI=1S/C42H64N6O11/c1-7-9-15-34(50)43-20-22-56-24-26-58-27-25-57-23-21-44-39(53)35(29-13-11-10-12-14-29)45-38(52)33-19-18-31-17-16-30(28-49)36(40(54)48(31)33)46-37(51)32(8-2)47(6)41(55)59-42(3,4)5/h1,10-14,30-33,35-36,49H,8-9,15-28H2,2-6H3,(H,43,50)(H,44,53)(H,45,52)(H,46,51)
• InChIKey: UHNFJAZJBBBPDR-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 214.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.00
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[7-(hydroxymethyl)-5-oxo-3-[[2-oxo-2-[2-[2-[2-[2-(pent-4-ynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-1-phenylethyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[[7-(hydroxymethyl)-5-oxo-3-[[2-oxo-2-[2-[2-[2-[2-(pent-4-ynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-1-phenylethyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate (CID 123705896) is tert-butyl N-[1-[[7-(hydroxymethyl)-5-oxo-3-[[2-oxo-2-[2-[2-[2-[2-(pent-4-ynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-1-phenylethyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[[7-(hydroxymethyl)-5-oxo-3-[[2-oxo-2-[2-[2-[2-[2-(pent-4-ynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-1-phenylethyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[[7-(hydroxymethyl)-5-oxo-3-[[2-oxo-2-[2-[2-[2-[2-(pent-4-ynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-1-phenylethyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate is C#CCCC(=O)NCCOCCOCCOCCNC(=O)C(NC(=O)C1CCC2CCC(CO)C(NC(=O)C(CC)N(C)C(=O)OC(C)(C)C)C(=O)N21)c1ccccc1.

What is the InChIKey of tert-butyl N-[1-[[7-(hydroxymethyl)-5-oxo-3-[[2-oxo-2-[2-[2-[2-[2-(pent-4-ynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-1-phenylethyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is UHNFJAZJBBBPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N6O11/c1-7-9-15-34(50)43-20-22-56-24-26-58-27-25-57-23-21-44-39(53)35(29-13-11-10-12-14-29)45-38(52)33-19-18-31-17-16-30(28-49)36(40(54)48(31)33)46-37(51)32(8-2)47(6)41(55)59-42(3,4)5/h1,10-14,30-33,35-36,49H,8-9,15-28H2,2-6H3,(H,43,50)(H,44,53)(H,45,52)(H,46,51).

What are the key properties of tert-butyl N-[1-[[7-(hydroxymethyl)-5-oxo-3-[[2-oxo-2-[2-[2-[2-[2-(pent-4-ynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-1-phenylethyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate?

tert-butyl N-[1-[[7-(hydroxymethyl)-5-oxo-3-[[2-oxo-2-[2-[2-[2-[2-(pent-4-ynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-1-phenylethyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 829.00 g/mol, XLogP of 1.43, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[7-(hydroxymethyl)-5-oxo-3-[[2-oxo-2-[2-[2-[2-[2-(pent-4-ynoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-1-phenylethyl]carbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 123705896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).