(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[4-[[1-[3-[4-[(S)-[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C68H88N14O7 — CID 24955434

About (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[4-[[1-[3-[4-[(S)-[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[4-[[1-[3-[4-[(S)-[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 24955434) has the molecular formula C68H88N14O7 and a molecular weight of 1213.54 g/mol. Its IUPAC name is (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[4-[[1-[3-[4-[(S)-[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[4-[[1-[3-[4-[(S)-[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• PubChem CID: 24955434
• Molecular Formula: C68H88N14O7
• Molecular Weight: 1213.54 g/mol
• Exact Mass: 1212.70
• IUPAC Name: (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[4-[[1-[3-[4-[(S)-[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]phenyl]-phenylmethyl]-5-oxo-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]1CCCCC2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3ccc(CCCn4cc(COCc5cn(CCCc6ccc([C@@H](NC(=O)[C@@H]7CCC8CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N87)c7ccccc7)cc6)nn5)nn4)cc3)N2C1=O
• InChI: InChI=1S/C68H88N14O7/c1-45(69-3)63(83)71-57-25-13-11-23-55-35-37-59(81(55)67(57)87)65(85)73-61(49-19-7-5-8-20-49)51-31-27-47(28-32-51)17-15-39-79-41-53(75-77-79)43-89-44-54-42-80(78-76-54)40-16-18-48-29-33-52(34-30-48)62(50-21-9-6-10-22-50)74-66(86)60-38-36-56-24-12-14-26-58(68(88)82(56)60)72-64(84)46(2)70-4/h5-10,19-22,27-34,41-42,45-46,55-62,69-70H,11-18,23-26,35-40,43-44H2,1-4H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)/t45-,46-,55?,56?,57-,58-,59-,60-,61-,62-/m0/s1
• InChIKey: AMRRLAWANVQDDX-SJJPYYPPSA-N
• XLogP: 6.32
• TPSA: 251.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1213.54
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[4-[[1-[3-[4-[(S)-[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The IUPAC name of (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[4-[[1-[3-[4-[(S)-[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 24955434) is (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[4-[[1-[3-[4-[(S)-[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]phenyl]-phenylmethyl]-5-oxo-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)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[4-[[1-[3-[4-[(S)-[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The canonical SMILES for (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[4-[[1-[3-[4-[(S)-[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]phenyl]-phenylmethyl]-5-oxo-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]1CCCCC2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3ccc(CCCn4cc(COCc5cn(CCCc6ccc([C@@H](NC(=O)[C@@H]7CCC8CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N87)c7ccccc7)cc6)nn5)nn4)cc3)N2C1=O.

What is the InChIKey of (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[4-[[1-[3-[4-[(S)-[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The InChIKey is AMRRLAWANVQDDX-SJJPYYPPSA-N. The full InChI is InChI=1S/C68H88N14O7/c1-45(69-3)63(83)71-57-25-13-11-23-55-35-37-59(81(55)67(57)87)65(85)73-61(49-19-7-5-8-20-49)51-31-27-47(28-32-51)17-15-39-79-41-53(75-77-79)43-89-44-54-42-80(78-76-54)40-16-18-48-29-33-52(34-30-48)62(50-21-9-6-10-22-50)74-66(86)60-38-36-56-24-12-14-26-58(68(88)82(56)60)72-64(84)46(2)70-4/h5-10,19-22,27-34,41-42,45-46,55-62,69-70H,11-18,23-26,35-40,43-44H2,1-4H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)/t45-,46-,55?,56?,57-,58-,59-,60-,61-,62-/m0/s1.

What are the key properties of (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[4-[[1-[3-[4-[(S)-[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[4-[[1-[3-[4-[(S)-[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 1213.54 g/mol, XLogP of 6.32, 26 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(S)-[4-[3-[4-[[1-[3-[4-[(S)-[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]phenyl]propyl]triazol-4-yl]methoxymethyl]triazol-1-yl]propyl]phenyl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 24955434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).