tert-butyl N-[1-[[3-(benzhydrylcarbamoyl)-7-[[[2-[2-[2-[2-[2-[2-[[2-[[7-(hydroxymethyl)-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate

C75H109N11O18 — CID 78158226

About tert-butyl N-[1-[[3-(benzhydrylcarbamoyl)-7-[[[2-[2-[2-[2-[2-[2-[[2-[[7-(hydroxymethyl)-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]methyl]-5-oxo-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-[[3-(benzhydrylcarbamoyl)-7-[[[2-[2-[2-[2-[2-[2-[[2-[[7-(hydroxymethyl)-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 78158226) has the molecular formula C75H109N11O18 and a molecular weight of 1452.76 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-(benzhydrylcarbamoyl)-7-[[[2-[2-[2-[2-[2-[2-[[2-[[7-(hydroxymethyl)-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]methyl]-5-oxo-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-[[3-(benzhydrylcarbamoyl)-7-[[[2-[2-[2-[2-[2-[2-[[2-[[7-(hydroxymethyl)-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 78158226
• Molecular Formula: C75H109N11O18
• Molecular Weight: 1452.76 g/mol
• Exact Mass: 1451.80
• IUPAC Name: tert-butyl N-[1-[[3-(benzhydrylcarbamoyl)-7-[[[2-[2-[2-[2-[2-[2-[[2-[[7-(hydroxymethyl)-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CCC(C(=O)NC1C(=O)N2C(CCC1CO)CCC2C(=O)NC(C(=O)NCCOCCOCCOCCNC(=O)COCC(=O)NCC1CCC2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)C1NC(=O)C(CC)N(C)C(=O)OC(C)(C)C)c1ccccc1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C75H109N11O18/c1-11-55(83(9)72(97)103-74(3,4)5)65(90)81-63-51(28-30-53-32-34-57(85(53)70(63)95)67(92)79-61(48-22-16-13-17-23-48)49-24-18-14-19-25-49)44-78-60(89)47-102-46-59(88)76-36-38-99-40-42-101-43-41-100-39-37-77-69(94)62(50-26-20-15-21-27-50)80-68(93)58-35-33-54-31-29-52(45-87)64(71(96)86(54)58)82-66(91)56(12-2)84(10)73(98)104-75(6,7)8/h13-27,51-58,61-64,87H,11-12,28-47H2,1-10H3,(H,76,88)(H,77,94)(H,78,89)(H,79,92)(H,80,93)(H,81,90)(H,82,91)
• InChIKey: SURYIZSAEAHGDK-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 360.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.76
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-(benzhydrylcarbamoyl)-7-[[[2-[2-[2-[2-[2-[2-[[2-[[7-(hydroxymethyl)-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]methyl]-5-oxo-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-[[3-(benzhydrylcarbamoyl)-7-[[[2-[2-[2-[2-[2-[2-[[2-[[7-(hydroxymethyl)-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate (CID 78158226) is tert-butyl N-[1-[[3-(benzhydrylcarbamoyl)-7-[[[2-[2-[2-[2-[2-[2-[[2-[[7-(hydroxymethyl)-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]methyl]-5-oxo-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-[[3-(benzhydrylcarbamoyl)-7-[[[2-[2-[2-[2-[2-[2-[[2-[[7-(hydroxymethyl)-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]methyl]-5-oxo-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-[[3-(benzhydrylcarbamoyl)-7-[[[2-[2-[2-[2-[2-[2-[[2-[[7-(hydroxymethyl)-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate is CCC(C(=O)NC1C(=O)N2C(CCC1CO)CCC2C(=O)NC(C(=O)NCCOCCOCCOCCNC(=O)COCC(=O)NCC1CCC2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)C1NC(=O)C(CC)N(C)C(=O)OC(C)(C)C)c1ccccc1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[3-(benzhydrylcarbamoyl)-7-[[[2-[2-[2-[2-[2-[2-[[2-[[7-(hydroxymethyl)-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]methyl]-5-oxo-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 SURYIZSAEAHGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H109N11O18/c1-11-55(83(9)72(97)103-74(3,4)5)65(90)81-63-51(28-30-53-32-34-57(85(53)70(63)95)67(92)79-61(48-22-16-13-17-23-48)49-24-18-14-19-25-49)44-78-60(89)47-102-46-59(88)76-36-38-99-40-42-101-43-41-100-39-37-77-69(94)62(50-26-20-15-21-27-50)80-68(93)58-35-33-54-31-29-52(45-87)64(71(96)86(54)58)82-66(91)56(12-2)84(10)73(98)104-75(6,7)8/h13-27,51-58,61-64,87H,11-12,28-47H2,1-10H3,(H,76,88)(H,77,94)(H,78,89)(H,79,92)(H,80,93)(H,81,90)(H,82,91).

What are the key properties of tert-butyl N-[1-[[3-(benzhydrylcarbamoyl)-7-[[[2-[2-[2-[2-[2-[2-[[2-[[7-(hydroxymethyl)-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]methyl]-5-oxo-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-[[3-(benzhydrylcarbamoyl)-7-[[[2-[2-[2-[2-[2-[2-[[2-[[7-(hydroxymethyl)-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]methyl]-5-oxo-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 1452.76 g/mol, XLogP of 3.96, 35 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[3-(benzhydrylcarbamoyl)-7-[[[2-[2-[2-[2-[2-[2-[[2-[[7-(hydroxymethyl)-6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]methyl]-5-oxo-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 78158226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).