(6S,7S,9aS)-N-[(S)-[1-[4-[4-[4-[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]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-6-(2-ethylbutanoylamino)-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C65H89N13O8 — CID 159315792

About (6S,7S,9aS)-N-[(S)-[1-[4-[4-[4-[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]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-6-(2-ethylbutanoylamino)-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(6S,7S,9aS)-N-[(S)-[1-[4-[4-[4-[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]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-6-(2-ethylbutanoylamino)-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 159315792) has the molecular formula C65H89N13O8 and a molecular weight of 1180.51 g/mol. Its IUPAC name is (6S,7S,9aS)-N-[(S)-[1-[4-[4-[4-[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]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-6-(2-ethylbutanoylamino)-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

• Compound Name: (6S,7S,9aS)-N-[(S)-[1-[4-[4-[4-[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]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-6-(2-ethylbutanoylamino)-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 159315792
• Molecular Formula: C65H89N13O8
• Molecular Weight: 1180.51 g/mol
• Exact Mass: 1179.70
• IUPAC Name: (6S,7S,9aS)-N-[(S)-[1-[4-[4-[4-[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]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-6-(2-ethylbutanoylamino)-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: CCC(CC)C(=O)N[C@@H]1C(=O)N2C(C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)CC[C@@H]2CC[C@@H]1CO
• InChI: InChI=1S/C65H89N13O8/c1-5-44(6-2)60(81)69-58-47(40-79)28-30-49-32-34-54(77(49)64(58)85)62(83)67-56(45-20-10-8-11-21-45)52-38-75(73-71-52)36-16-14-18-42-24-26-43(27-25-42)19-15-17-37-76-39-53(72-74-76)57(46-22-12-9-13-23-46)68-63(84)55-35-33-50-31-29-48(41-80)59(65(86)78(50)55)70-61(82)51(7-3)66-4/h8-13,20-27,38-39,44,47-51,54-59,66,79-80H,5-7,14-19,28-37,40-41H2,1-4H3,(H,67,83)(H,68,84)(H,69,81)(H,70,82)/t47-,48-,49+,50+,51+,54?,55+,56+,57+,58+,59+/m1/s1
• InChIKey: LDCRHPVTQNWVKF-ZBRBBNLWSA-N
• XLogP: 5.25
• TPSA: 270.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1180.51
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	7
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 (6S,7S,9aS)-N-[(S)-[1-[4-[4-[4-[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]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-6-(2-ethylbutanoylamino)-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The IUPAC name of (6S,7S,9aS)-N-[(S)-[1-[4-[4-[4-[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]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-6-(2-ethylbutanoylamino)-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 159315792) is (6S,7S,9aS)-N-[(S)-[1-[4-[4-[4-[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]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-6-(2-ethylbutanoylamino)-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

What is the SMILES notation for (6S,7S,9aS)-N-[(S)-[1-[4-[4-[4-[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]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-6-(2-ethylbutanoylamino)-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The canonical SMILES for (6S,7S,9aS)-N-[(S)-[1-[4-[4-[4-[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]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-6-(2-ethylbutanoylamino)-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CCC(CC)C(=O)N[C@@H]1C(=O)N2C(C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)CC[C@@H]2CC[C@@H]1CO.

What is the InChIKey of (6S,7S,9aS)-N-[(S)-[1-[4-[4-[4-[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]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-6-(2-ethylbutanoylamino)-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is LDCRHPVTQNWVKF-ZBRBBNLWSA-N. The full InChI is InChI=1S/C65H89N13O8/c1-5-44(6-2)60(81)69-58-47(40-79)28-30-49-32-34-54(77(49)64(58)85)62(83)67-56(45-20-10-8-11-21-45)52-38-75(73-71-52)36-16-14-18-42-24-26-43(27-25-42)19-15-17-37-76-39-53(72-74-76)57(46-22-12-9-13-23-46)68-63(84)55-35-33-50-31-29-48(41-80)59(65(86)78(50)55)70-61(82)51(7-3)66-4/h8-13,20-27,38-39,44,47-51,54-59,66,79-80H,5-7,14-19,28-37,40-41H2,1-4H3,(H,67,83)(H,68,84)(H,69,81)(H,70,82)/t47-,48-,49+,50+,51+,54?,55+,56+,57+,58+,59+/m1/s1.

What are the key properties of (6S,7S,9aS)-N-[(S)-[1-[4-[4-[4-[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]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-6-(2-ethylbutanoylamino)-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

(6S,7S,9aS)-N-[(S)-[1-[4-[4-[4-[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]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-6-(2-ethylbutanoylamino)-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 1180.51 g/mol, XLogP of 5.25, 28 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S,9aS)-N-[(S)-[1-[4-[4-[4-[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]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-6-(2-ethylbutanoylamino)-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 159315792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).