(3S,6S,9R,10aR)-9-[4-[[1-[(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-9-yl]triazol-4-yl]methoxymethyl]triazol-1-yl]-5-oxo-6-(propanoylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C55H73N13O7 — CID 89322976

About (3S,6S,9R,10aR)-9-[4-[[1-[(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-9-yl]triazol-4-yl]methoxymethyl]triazol-1-yl]-5-oxo-6-(propanoylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S,9R,10aR)-9-[4-[[1-[(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-9-yl]triazol-4-yl]methoxymethyl]triazol-1-yl]-5-oxo-6-(propanoylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 89322976) has the molecular formula C55H73N13O7 and a molecular weight of 1028.27 g/mol. Its IUPAC name is (3S,6S,9R,10aR)-9-[4-[[1-[(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-9-yl]triazol-4-yl]methoxymethyl]triazol-1-yl]-5-oxo-6-(propanoylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9R,10aR)-9-[4-[[1-[(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-9-yl]triazol-4-yl]methoxymethyl]triazol-1-yl]-5-oxo-6-(propanoylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• PubChem CID: 89322976
• Molecular Formula: C55H73N13O7
• Molecular Weight: 1028.27 g/mol
• Exact Mass: 1027.58
• IUPAC Name: (3S,6S,9R,10aR)-9-[4-[[1-[(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-9-yl]triazol-4-yl]methoxymethyl]triazol-1-yl]-5-oxo-6-(propanoylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• SMILES: CCC(=O)N[C@H]1CC[C@@H](n2cc(COCc3cn([C@@H]4CC[C@H](NC(=O)[C@H](C)NC)C(=O)N5[C@H](CC[C@H]5C(=O)N[C@H]5CCCc6ccccc65)C4)nn3)nn2)C[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
• InChI: InChI=1S/C55H73N13O7/c1-4-50(69)57-46-23-19-38(27-40-21-25-48(67(40)54(46)73)52(71)58-44-17-9-13-34-11-5-7-15-42(34)44)65-29-36(61-63-65)31-75-32-37-30-66(64-62-37)39-20-24-47(60-51(70)33(2)56-3)55(74)68-41(28-39)22-26-49(68)53(72)59-45-18-10-14-35-12-6-8-16-43(35)45/h5-8,11-12,15-16,29-30,33,38-41,44-49,56H,4,9-10,13-14,17-28,31-32H2,1-3H3,(H,57,69)(H,58,71)(H,59,72)(H,60,70)/t33-,38+,39+,40+,41+,44+,45-,46-,47-,48-,49-/m0/s1
• InChIKey: UBKUSAHDFJDWEZ-UANBHCHSSA-N
• XLogP: 4.13
• TPSA: 239.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.27
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,10aR)-9-[4-[[1-[(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-9-yl]triazol-4-yl]methoxymethyl]triazol-1-yl]-5-oxo-6-(propanoylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The IUPAC name of (3S,6S,9R,10aR)-9-[4-[[1-[(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-9-yl]triazol-4-yl]methoxymethyl]triazol-1-yl]-5-oxo-6-(propanoylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 89322976) is (3S,6S,9R,10aR)-9-[4-[[1-[(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-9-yl]triazol-4-yl]methoxymethyl]triazol-1-yl]-5-oxo-6-(propanoylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

What is the SMILES notation for (3S,6S,9R,10aR)-9-[4-[[1-[(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-9-yl]triazol-4-yl]methoxymethyl]triazol-1-yl]-5-oxo-6-(propanoylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The canonical SMILES for (3S,6S,9R,10aR)-9-[4-[[1-[(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-9-yl]triazol-4-yl]methoxymethyl]triazol-1-yl]-5-oxo-6-(propanoylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is CCC(=O)N[C@H]1CC[C@@H](n2cc(COCc3cn([C@@H]4CC[C@H](NC(=O)[C@H](C)NC)C(=O)N5[C@H](CC[C@H]5C(=O)N[C@H]5CCCc6ccccc65)C4)nn3)nn2)C[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O.

What is the InChIKey of (3S,6S,9R,10aR)-9-[4-[[1-[(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-9-yl]triazol-4-yl]methoxymethyl]triazol-1-yl]-5-oxo-6-(propanoylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The InChIKey is UBKUSAHDFJDWEZ-UANBHCHSSA-N. The full InChI is InChI=1S/C55H73N13O7/c1-4-50(69)57-46-23-19-38(27-40-21-25-48(67(40)54(46)73)52(71)58-44-17-9-13-34-11-5-7-15-42(34)44)65-29-36(61-63-65)31-75-32-37-30-66(64-62-37)39-20-24-47(60-51(70)33(2)56-3)55(74)68-41(28-39)22-26-49(68)53(72)59-45-18-10-14-35-12-6-8-16-43(35)45/h5-8,11-12,15-16,29-30,33,38-41,44-49,56H,4,9-10,13-14,17-28,31-32H2,1-3H3,(H,57,69)(H,58,71)(H,59,72)(H,60,70)/t33-,38+,39+,40+,41+,44+,45-,46-,47-,48-,49-/m0/s1.

What are the key properties of (3S,6S,9R,10aR)-9-[4-[[1-[(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-9-yl]triazol-4-yl]methoxymethyl]triazol-1-yl]-5-oxo-6-(propanoylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

(3S,6S,9R,10aR)-9-[4-[[1-[(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-9-yl]triazol-4-yl]methoxymethyl]triazol-1-yl]-5-oxo-6-(propanoylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 1028.27 g/mol, XLogP of 4.13, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,10aR)-9-[4-[[1-[(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-9-yl]triazol-4-yl]methoxymethyl]triazol-1-yl]-5-oxo-6-(propanoylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 89322976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).