N-[2-[2-[[4-[2-[[2-[[7-(hydroxymethyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxymethyl]phenyl]methoxy]ethylamino]-2-oxo-1-phenylethyl]-6-[2-(methylamino)butanoylamino]-7-(nitrosomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C60H83N11O12 — CID 123396391

About N-[2-[2-[[4-[2-[[2-[[7-(hydroxymethyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxymethyl]phenyl]methoxy]ethylamino]-2-oxo-1-phenylethyl]-6-[2-(methylamino)butanoylamino]-7-(nitrosomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

N-[2-[2-[[4-[2-[[2-[[7-(hydroxymethyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxymethyl]phenyl]methoxy]ethylamino]-2-oxo-1-phenylethyl]-6-[2-(methylamino)butanoylamino]-7-(nitrosomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 123396391) has the molecular formula C60H83N11O12 and a molecular weight of 1150.39 g/mol. Its IUPAC name is N-[2-[2-[[4-[2-[[2-[[7-(hydroxymethyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxymethyl]phenyl]methoxy]ethylamino]-2-oxo-1-phenylethyl]-6-[2-(methylamino)butanoylamino]-7-(nitrosomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[[4-[2-[[2-[[7-(hydroxymethyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxymethyl]phenyl]methoxy]ethylamino]-2-oxo-1-phenylethyl]-6-[2-(methylamino)butanoylamino]-7-(nitrosomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 123396391
• Molecular Formula: C60H83N11O12
• Molecular Weight: 1150.39 g/mol
• Exact Mass: 1149.62
• IUPAC Name: N-[2-[2-[[4-[2-[[2-[[7-(hydroxymethyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxymethyl]phenyl]methoxy]ethylamino]-2-oxo-1-phenylethyl]-6-[2-(methylamino)butanoylamino]-7-(nitrosomethyl)-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(CCC1CO)CCC2C(=O)NC(C(=O)NCCOCc1ccc(COCCNC(=O)C(NC(=O)C2CCC3CCC(CN=O)C(NC(=O)C(CC)NC)C(=O)N32)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C60H83N11O12/c1-5-45(61-3)53(73)68-51-41(33-65-81)21-23-43-25-27-47(70(43)59(51)79)55(75)66-49(39-13-9-7-10-14-39)57(77)63-29-31-82-35-37-17-19-38(20-18-37)36-83-32-30-64-58(78)50(40-15-11-8-12-16-40)67-56(76)48-28-26-44-24-22-42(34-72)52(60(80)71(44)48)69-54(74)46(6-2)62-4/h7-20,41-52,61-62,72H,5-6,21-36H2,1-4H3,(H,63,77)(H,64,78)(H,66,75)(H,67,76)(H,68,73)(H,69,74)
• InChIKey: FDBSKIYGSRNELC-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 307.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.39
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[4-[2-[[2-[[7-(hydroxymethyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxymethyl]phenyl]methoxy]ethylamino]-2-oxo-1-phenylethyl]-6-[2-(methylamino)butanoylamino]-7-(nitrosomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The IUPAC name of N-[2-[2-[[4-[2-[[2-[[7-(hydroxymethyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxymethyl]phenyl]methoxy]ethylamino]-2-oxo-1-phenylethyl]-6-[2-(methylamino)butanoylamino]-7-(nitrosomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 123396391) is N-[2-[2-[[4-[2-[[2-[[7-(hydroxymethyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxymethyl]phenyl]methoxy]ethylamino]-2-oxo-1-phenylethyl]-6-[2-(methylamino)butanoylamino]-7-(nitrosomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

What is the SMILES notation for N-[2-[2-[[4-[2-[[2-[[7-(hydroxymethyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxymethyl]phenyl]methoxy]ethylamino]-2-oxo-1-phenylethyl]-6-[2-(methylamino)butanoylamino]-7-(nitrosomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The canonical SMILES for N-[2-[2-[[4-[2-[[2-[[7-(hydroxymethyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxymethyl]phenyl]methoxy]ethylamino]-2-oxo-1-phenylethyl]-6-[2-(methylamino)butanoylamino]-7-(nitrosomethyl)-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(CCC1CO)CCC2C(=O)NC(C(=O)NCCOCc1ccc(COCCNC(=O)C(NC(=O)C2CCC3CCC(CN=O)C(NC(=O)C(CC)NC)C(=O)N32)c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of N-[2-[2-[[4-[2-[[2-[[7-(hydroxymethyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxymethyl]phenyl]methoxy]ethylamino]-2-oxo-1-phenylethyl]-6-[2-(methylamino)butanoylamino]-7-(nitrosomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is FDBSKIYGSRNELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H83N11O12/c1-5-45(61-3)53(73)68-51-41(33-65-81)21-23-43-25-27-47(70(43)59(51)79)55(75)66-49(39-13-9-7-10-14-39)57(77)63-29-31-82-35-37-17-19-38(20-18-37)36-83-32-30-64-58(78)50(40-15-11-8-12-16-40)67-56(76)48-28-26-44-24-22-42(34-72)52(60(80)71(44)48)69-54(74)46(6-2)62-4/h7-20,41-52,61-62,72H,5-6,21-36H2,1-4H3,(H,63,77)(H,64,78)(H,66,75)(H,67,76)(H,68,73)(H,69,74).

What are the key properties of N-[2-[2-[[4-[2-[[2-[[7-(hydroxymethyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxymethyl]phenyl]methoxy]ethylamino]-2-oxo-1-phenylethyl]-6-[2-(methylamino)butanoylamino]-7-(nitrosomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

N-[2-[2-[[4-[2-[[2-[[7-(hydroxymethyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxymethyl]phenyl]methoxy]ethylamino]-2-oxo-1-phenylethyl]-6-[2-(methylamino)butanoylamino]-7-(nitrosomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 1150.39 g/mol, XLogP of 1.93, 29 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[4-[2-[[2-[[7-(hydroxymethyl)-6-[2-(methylamino)butanoylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]ethoxymethyl]phenyl]methoxy]ethylamino]-2-oxo-1-phenylethyl]-6-[2-(methylamino)butanoylamino]-7-(nitrosomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 123396391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).