(3S,6S,7R,9aS)-7-[[3-[1-[2-[4-[2-[4-[(S)-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]ethoxymethyl]cyclohexyl]ethoxymethyl]triazol-4-yl]propanoylamino]methyl]-N-benzyl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C65H95N15O10 — CID 118041302

About (3S,6S,7R,9aS)-7-[[3-[1-[2-[4-[2-[4-[(S)-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]ethoxymethyl]cyclohexyl]ethoxymethyl]triazol-4-yl]propanoylamino]methyl]-N-benzyl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(3S,6S,7R,9aS)-7-[[3-[1-[2-[4-[2-[4-[(S)-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]ethoxymethyl]cyclohexyl]ethoxymethyl]triazol-4-yl]propanoylamino]methyl]-N-benzyl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 118041302) has the molecular formula C65H95N15O10 and a molecular weight of 1246.57 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-7-[[3-[1-[2-[4-[2-[4-[(S)-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]ethoxymethyl]cyclohexyl]ethoxymethyl]triazol-4-yl]propanoylamino]methyl]-N-benzyl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,7R,9aS)-7-[[3-[1-[2-[4-[2-[4-[(S)-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]ethoxymethyl]cyclohexyl]ethoxymethyl]triazol-4-yl]propanoylamino]methyl]-N-benzyl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 118041302
• Molecular Formula: C65H95N15O10
• Molecular Weight: 1246.57 g/mol
• Exact Mass: 1245.74
• IUPAC Name: (3S,6S,7R,9aS)-7-[[3-[1-[2-[4-[2-[4-[(S)-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]ethoxymethyl]cyclohexyl]ethoxymethyl]triazol-4-yl]propanoylamino]methyl]-N-benzyl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCc1cn(COCCC3CCC(COCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N65)c5ccccc5)nn4)CC3)nn1)CC[C@H]2C(=O)NCc1ccccc1
• InChI: InChI=1S/C65H95N15O10/c1-5-51(66-3)60(83)71-58-46(21-24-49-26-28-54(79(49)64(58)87)62(85)69-35-43-13-9-7-10-14-43)36-68-56(82)30-23-48-37-78(75-73-48)41-90-33-31-42-17-19-44(20-18-42)40-89-34-32-77-38-53(74-76-77)57(45-15-11-8-12-16-45)70-63(86)55-29-27-50-25-22-47(39-81)59(65(88)80(50)55)72-61(84)52(6-2)67-4/h7-16,37-38,42,44,46-47,49-52,54-55,57-59,66-67,81H,5-6,17-36,39-41H2,1-4H3,(H,68,82)(H,69,85)(H,70,86)(H,71,83)(H,72,84)/t42?,44?,46-,47-,49+,50+,51+,52+,54+,55+,57+,58+,59+/m1/s1
• InChIKey: JWHPUBNNCVEOKE-SJZLLMRRSA-N
• XLogP: 2.82
• TPSA: 310.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.57
LogP ≤ 5	2.82
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 (3S,6S,7R,9aS)-7-[[3-[1-[2-[4-[2-[4-[(S)-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]ethoxymethyl]cyclohexyl]ethoxymethyl]triazol-4-yl]propanoylamino]methyl]-N-benzyl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The IUPAC name of (3S,6S,7R,9aS)-7-[[3-[1-[2-[4-[2-[4-[(S)-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]ethoxymethyl]cyclohexyl]ethoxymethyl]triazol-4-yl]propanoylamino]methyl]-N-benzyl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 118041302) is (3S,6S,7R,9aS)-7-[[3-[1-[2-[4-[2-[4-[(S)-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]ethoxymethyl]cyclohexyl]ethoxymethyl]triazol-4-yl]propanoylamino]methyl]-N-benzyl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

What is the SMILES notation for (3S,6S,7R,9aS)-7-[[3-[1-[2-[4-[2-[4-[(S)-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]ethoxymethyl]cyclohexyl]ethoxymethyl]triazol-4-yl]propanoylamino]methyl]-N-benzyl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The canonical SMILES for (3S,6S,7R,9aS)-7-[[3-[1-[2-[4-[2-[4-[(S)-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]ethoxymethyl]cyclohexyl]ethoxymethyl]triazol-4-yl]propanoylamino]methyl]-N-benzyl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCc1cn(COCCC3CCC(COCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N65)c5ccccc5)nn4)CC3)nn1)CC[C@H]2C(=O)NCc1ccccc1.

What is the InChIKey of (3S,6S,7R,9aS)-7-[[3-[1-[2-[4-[2-[4-[(S)-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]ethoxymethyl]cyclohexyl]ethoxymethyl]triazol-4-yl]propanoylamino]methyl]-N-benzyl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is JWHPUBNNCVEOKE-SJZLLMRRSA-N. The full InChI is InChI=1S/C65H95N15O10/c1-5-51(66-3)60(83)71-58-46(21-24-49-26-28-54(79(49)64(58)87)62(85)69-35-43-13-9-7-10-14-43)36-68-56(82)30-23-48-37-78(75-73-48)41-90-33-31-42-17-19-44(20-18-42)40-89-34-32-77-38-53(74-76-77)57(45-15-11-8-12-16-45)70-63(86)55-29-27-50-25-22-47(39-81)59(65(88)80(50)55)72-61(84)52(6-2)67-4/h7-16,37-38,42,44,46-47,49-52,54-55,57-59,66-67,81H,5-6,17-36,39-41H2,1-4H3,(H,68,82)(H,69,85)(H,70,86)(H,71,83)(H,72,84)/t42?,44?,46-,47-,49+,50+,51+,52+,54+,55+,57+,58+,59+/m1/s1.

What are the key properties of (3S,6S,7R,9aS)-7-[[3-[1-[2-[4-[2-[4-[(S)-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]ethoxymethyl]cyclohexyl]ethoxymethyl]triazol-4-yl]propanoylamino]methyl]-N-benzyl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

(3S,6S,7R,9aS)-7-[[3-[1-[2-[4-[2-[4-[(S)-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]ethoxymethyl]cyclohexyl]ethoxymethyl]triazol-4-yl]propanoylamino]methyl]-N-benzyl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 1246.57 g/mol, XLogP of 2.82, 31 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9aS)-7-[[3-[1-[2-[4-[2-[4-[(S)-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]ethoxymethyl]cyclohexyl]ethoxymethyl]triazol-4-yl]propanoylamino]methyl]-N-benzyl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 118041302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).