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

C56H76N14O7 — CID 59705665

About (3S,6S,9R,10aR)-9-[4-[[1-[(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3-[[(1R)-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]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1S)-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-[[(1R)-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]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1S)-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 59705665) has the molecular formula C56H76N14O7 and a molecular weight of 1057.31 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-[[(1R)-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]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1S)-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-[[(1R)-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]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1S)-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: 59705665
• Molecular Formula: C56H76N14O7
• Molecular Weight: 1057.31 g/mol
• Exact Mass: 1056.60
• IUPAC Name: (3S,6S,9R,10aR)-9-[4-[[1-[(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3-[[(1R)-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]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1S)-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: CN[C@@H](C)C(=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/C56H76N14O7/c1-33(57-3)51(71)61-47-23-19-39(27-41-21-25-49(69(41)55(47)75)53(73)59-45-17-9-13-35-11-5-7-15-43(35)45)67-29-37(63-65-67)31-77-32-38-30-68(66-64-38)40-20-24-48(62-52(72)34(2)58-4)56(76)70-42(28-40)22-26-50(70)54(74)60-46-18-10-14-36-12-6-8-16-44(36)46/h5-8,11-12,15-16,29-30,33-34,39-42,45-50,57-58H,9-10,13-14,17-28,31-32H2,1-4H3,(H,59,73)(H,60,74)(H,61,71)(H,62,72)/t33-,34-,39+,40+,41+,42+,45-,46+,47-,48-,49-,50-/m0/s1
• InChIKey: GDVVTHDXYTZDPI-GIISYQOESA-N
• XLogP: 3.33
• TPSA: 251.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.31
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-[[(1R)-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]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1S)-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-[[(1R)-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]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1S)-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 59705665) is (3S,6S,9R,10aR)-9-[4-[[1-[(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3-[[(1R)-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]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1S)-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-[[(1R)-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]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1S)-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-[[(1R)-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]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1S)-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 CN[C@@H](C)C(=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-[[(1R)-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]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1S)-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 GDVVTHDXYTZDPI-GIISYQOESA-N. The full InChI is InChI=1S/C56H76N14O7/c1-33(57-3)51(71)61-47-23-19-39(27-41-21-25-49(69(41)55(47)75)53(73)59-45-17-9-13-35-11-5-7-15-43(35)45)67-29-37(63-65-67)31-77-32-38-30-68(66-64-38)40-20-24-48(62-52(72)34(2)58-4)56(76)70-42(28-40)22-26-50(70)54(74)60-46-18-10-14-36-12-6-8-16-44(36)46/h5-8,11-12,15-16,29-30,33-34,39-42,45-50,57-58H,9-10,13-14,17-28,31-32H2,1-4H3,(H,59,73)(H,60,74)(H,61,71)(H,62,72)/t33-,34-,39+,40+,41+,42+,45-,46+,47-,48-,49-,50-/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-[[(1R)-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]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1S)-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-[[(1R)-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]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1S)-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 1057.31 g/mol, XLogP of 3.33, 16 rotatable bonds, 6 hydrogen bond donors, and 15 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-[[(1R)-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]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1S)-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 59705665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).