N-benzhydryl-7-[[[2-[2-[2-[2-[[3-(benzhydrylcarbamoyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C66H88N10O11 — CID 78072052

About N-benzhydryl-7-[[[2-[2-[2-[2-[[3-(benzhydrylcarbamoyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

N-benzhydryl-7-[[[2-[2-[2-[2-[[3-(benzhydrylcarbamoyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 78072052) has the molecular formula C66H88N10O11 and a molecular weight of 1197.49 g/mol. Its IUPAC name is N-benzhydryl-7-[[[2-[2-[2-[2-[[3-(benzhydrylcarbamoyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

• Compound Name: N-benzhydryl-7-[[[2-[2-[2-[2-[[3-(benzhydrylcarbamoyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 78072052
• Molecular Formula: C66H88N10O11
• Molecular Weight: 1197.49 g/mol
• Exact Mass: 1196.66
• IUPAC Name: N-benzhydryl-7-[[[2-[2-[2-[2-[[3-(benzhydrylcarbamoyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: CCC(NC)C(=O)NC1C(=O)N2C(CCC1CNC(=O)COCCOCCOCC(=O)NCC1CCC3CCC(C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)C1NC(=O)C(CC)NC)CCC2C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C66H88N10O11/c1-5-51(67-3)61(79)73-59-47(27-29-49-31-33-53(75(49)65(59)83)63(81)71-57(43-19-11-7-12-20-43)44-21-13-8-14-22-44)39-69-55(77)41-86-37-35-85-36-38-87-42-56(78)70-40-48-28-30-50-32-34-54(76(50)66(84)60(48)74-62(80)52(6-2)68-4)64(82)72-58(45-23-15-9-16-24-45)46-25-17-10-18-26-46/h7-26,47-54,57-60,67-68H,5-6,27-42H2,1-4H3,(H,69,77)(H,70,78)(H,71,81)(H,72,82)(H,73,79)(H,74,80)
• InChIKey: LPWZUSXPNBYNES-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 266.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.49
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-7-[[[2-[2-[2-[2-[[3-(benzhydrylcarbamoyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The IUPAC name of N-benzhydryl-7-[[[2-[2-[2-[2-[[3-(benzhydrylcarbamoyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 78072052) is N-benzhydryl-7-[[[2-[2-[2-[2-[[3-(benzhydrylcarbamoyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

What is the SMILES notation for N-benzhydryl-7-[[[2-[2-[2-[2-[[3-(benzhydrylcarbamoyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The canonical SMILES for N-benzhydryl-7-[[[2-[2-[2-[2-[[3-(benzhydrylcarbamoyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CCC(NC)C(=O)NC1C(=O)N2C(CCC1CNC(=O)COCCOCCOCC(=O)NCC1CCC3CCC(C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)C1NC(=O)C(CC)NC)CCC2C(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of N-benzhydryl-7-[[[2-[2-[2-[2-[[3-(benzhydrylcarbamoyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is LPWZUSXPNBYNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H88N10O11/c1-5-51(67-3)61(79)73-59-47(27-29-49-31-33-53(75(49)65(59)83)63(81)71-57(43-19-11-7-12-20-43)44-21-13-8-14-22-44)39-69-55(77)41-86-37-35-85-36-38-87-42-56(78)70-40-48-28-30-50-32-34-54(76(50)66(84)60(48)74-62(80)52(6-2)68-4)64(82)72-58(45-23-15-9-16-24-45)46-25-17-10-18-26-46/h7-26,47-54,57-60,67-68H,5-6,27-42H2,1-4H3,(H,69,77)(H,70,78)(H,71,81)(H,72,82)(H,73,79)(H,74,80).

What are the key properties of N-benzhydryl-7-[[[2-[2-[2-[2-[[3-(benzhydrylcarbamoyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

N-benzhydryl-7-[[[2-[2-[2-[2-[[3-(benzhydrylcarbamoyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 1197.49 g/mol, XLogP of 3.59, 30 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzhydryl-7-[[[2-[2-[2-[2-[[3-(benzhydrylcarbamoyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 78072052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).