(5S,10aR)-3-N-[4-[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenoxy]phenyl]-8-N-benzhydryl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide

C67H75N11O9 — CID 131993211

About (5S,10aR)-3-N-[4-[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenoxy]phenyl]-8-N-benzhydryl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide

(5S,10aR)-3-N-[4-[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenoxy]phenyl]-8-N-benzhydryl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide (PubChem CID 131993211) has the molecular formula C67H75N11O9 and a molecular weight of 1178.40 g/mol. Its IUPAC name is (5S,10aR)-3-N-[4-[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenoxy]phenyl]-8-N-benzhydryl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide.

Molecular Properties

• Compound Name: (5S,10aR)-3-N-[4-[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenoxy]phenyl]-8-N-benzhydryl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide
• PubChem CID: 131993211
• Molecular Formula: C67H75N11O9
• Molecular Weight: 1178.40 g/mol
• Exact Mass: 1177.57
• IUPAC Name: (5S,10aR)-3-N-[4-[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenoxy]phenyl]-8-N-benzhydryl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide
• SMILES: CCC(=O)N[C@H]1CN(C(=O)Nc2ccc(Oc3ccc(NC(=O)N4CC[C@H]5CC[C@@H](C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)[C@H](C)NC)C4)cc3)cc2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
• InChI: InChI=1S/C67H75N11O9/c1-4-58(79)71-54-41-75(39-37-50-29-35-56(77(50)64(54)83)62(81)73-59(44-17-9-5-10-18-44)45-19-11-6-12-20-45)66(85)69-48-25-31-52(32-26-48)87-53-33-27-49(28-34-53)70-67(86)76-40-38-51-30-36-57(78(51)65(84)55(42-76)72-61(80)43(2)68-3)63(82)74-60(46-21-13-7-14-22-46)47-23-15-8-16-24-47/h5-28,31-34,43,50-51,54-57,59-60,68H,4,29-30,35-42H2,1-3H3,(H,69,85)(H,70,86)(H,71,79)(H,72,80)(H,73,81)(H,74,82)/t43-,50+,51+,54-,55-,56?,57-/m0/s1
• InChIKey: MEJKOVHAKXTUDE-OPTGIPIOSA-N
• XLogP: 7.47
• TPSA: 242.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.40
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5S,10aR)-3-N-[4-[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenoxy]phenyl]-8-N-benzhydryl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide?

The IUPAC name of (5S,10aR)-3-N-[4-[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenoxy]phenyl]-8-N-benzhydryl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide (CID 131993211) is (5S,10aR)-3-N-[4-[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenoxy]phenyl]-8-N-benzhydryl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide.

What is the SMILES notation for (5S,10aR)-3-N-[4-[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenoxy]phenyl]-8-N-benzhydryl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide?

The canonical SMILES for (5S,10aR)-3-N-[4-[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenoxy]phenyl]-8-N-benzhydryl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide is CCC(=O)N[C@H]1CN(C(=O)Nc2ccc(Oc3ccc(NC(=O)N4CC[C@H]5CC[C@@H](C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](NC(=O)[C@H](C)NC)C4)cc3)cc2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.

What is the InChIKey of (5S,10aR)-3-N-[4-[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenoxy]phenyl]-8-N-benzhydryl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide?

The InChIKey is MEJKOVHAKXTUDE-OPTGIPIOSA-N. The full InChI is InChI=1S/C67H75N11O9/c1-4-58(79)71-54-41-75(39-37-50-29-35-56(77(50)64(54)83)62(81)73-59(44-17-9-5-10-18-44)45-19-11-6-12-20-45)66(85)69-48-25-31-52(32-26-48)87-53-33-27-49(28-34-53)70-67(86)76-40-38-51-30-36-57(78(51)65(84)55(42-76)72-61(80)43(2)68-3)63(82)74-60(46-21-13-7-14-22-46)47-23-15-8-16-24-47/h5-28,31-34,43,50-51,54-57,59-60,68H,4,29-30,35-42H2,1-3H3,(H,69,85)(H,70,86)(H,71,79)(H,72,80)(H,73,81)(H,74,82)/t43-,50+,51+,54-,55-,56?,57-/m0/s1.

What are the key properties of (5S,10aR)-3-N-[4-[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenoxy]phenyl]-8-N-benzhydryl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide?

(5S,10aR)-3-N-[4-[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenoxy]phenyl]-8-N-benzhydryl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide has a molecular weight of 1178.40 g/mol, XLogP of 7.47, 17 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10aR)-3-N-[4-[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]phenoxy]phenyl]-8-N-benzhydryl-6-oxo-5-(propanoylamino)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide is sourced from PubChem (CID 131993211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).