[2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-8-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-methylidenebenzimidazol-5-yl]heptanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

C55H66N9O14PS — CID 174168974

About [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-8-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-methylidenebenzimidazol-5-yl]heptanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

[2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-8-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-methylidenebenzimidazol-5-yl]heptanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (PubChem CID 174168974) has the molecular formula C55H66N9O14PS and a molecular weight of 1140.22 g/mol. Its IUPAC name is [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-8-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-methylidenebenzimidazol-5-yl]heptanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-8-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-methylidenebenzimidazol-5-yl]heptanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
• PubChem CID: 174168974
• Molecular Formula: C55H66N9O14PS
• Molecular Weight: 1140.22 g/mol
• Exact Mass: 1139.42
• IUPAC Name: [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-8-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-methylidenebenzimidazol-5-yl]heptanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
• SMILES: C=C1N(C)c2cc(CCCCCCC(=O)C3CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc5ccc(S(C)(=O)=O)cc5)N4C(=O)[C@@H](NC(=O)c4cc5cc(C(=O)P(=O)(O)O)ccc5[nH]4)C3)ccc2N1C1CCC(=O)NC1=O
• InChI: InChI=1S/C55H66N9O14PS/c1-31-62(2)46-26-32(12-21-43(46)63(31)44-23-25-49(67)61-53(44)71)8-6-4-5-7-9-47(65)34-13-15-37-16-22-45(52(70)59-40(20-24-48(56)66)50(68)57-30-33-10-17-38(18-11-33)80(3,77)78)64(37)54(72)42(28-34)60-51(69)41-29-36-27-35(14-19-39(36)58-41)55(73)79(74,75)76/h10-12,14,17-19,21,26-27,29,34,37,40,42,44-45,58H,1,4-9,13,15-16,20,22-25,28,30H2,2-3H3,(H2,56,66)(H,57,68)(H,59,70)(H,60,69)(H,61,67,71)(H2,74,75,76)/t34?,37-,40-,42-,44?,45-/m0/s1
• InChIKey: PQRWBCXCPRJQNP-JAVVRSBBSA-N
• XLogP: 3.51
• TPSA: 344.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.22
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-8-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-methylidenebenzimidazol-5-yl]heptanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The IUPAC name of [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-8-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-methylidenebenzimidazol-5-yl]heptanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (CID 174168974) is [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-8-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-methylidenebenzimidazol-5-yl]heptanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.

What is the SMILES notation for [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-8-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-methylidenebenzimidazol-5-yl]heptanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The canonical SMILES for [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-8-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-methylidenebenzimidazol-5-yl]heptanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is C=C1N(C)c2cc(CCCCCCC(=O)C3CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc5ccc(S(C)(=O)=O)cc5)N4C(=O)[C@@H](NC(=O)c4cc5cc(C(=O)P(=O)(O)O)ccc5[nH]4)C3)ccc2N1C1CCC(=O)NC1=O.

What is the InChIKey of [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-8-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-methylidenebenzimidazol-5-yl]heptanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The InChIKey is PQRWBCXCPRJQNP-JAVVRSBBSA-N. The full InChI is InChI=1S/C55H66N9O14PS/c1-31-62(2)46-26-32(12-21-43(46)63(31)44-23-25-49(67)61-53(44)71)8-6-4-5-7-9-47(65)34-13-15-37-16-22-45(52(70)59-40(20-24-48(56)66)50(68)57-30-33-10-17-38(18-11-33)80(3,77)78)64(37)54(72)42(28-34)60-51(69)41-29-36-27-35(14-19-39(36)58-41)55(73)79(74,75)76/h10-12,14,17-19,21,26-27,29,34,37,40,42,44-45,58H,1,4-9,13,15-16,20,22-25,28,30H2,2-3H3,(H2,56,66)(H,57,68)(H,59,70)(H,60,69)(H,61,67,71)(H2,74,75,76)/t34?,37-,40-,42-,44?,45-/m0/s1.

What are the key properties of [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-8-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-methylidenebenzimidazol-5-yl]heptanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

[2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-8-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-methylidenebenzimidazol-5-yl]heptanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid has a molecular weight of 1140.22 g/mol, XLogP of 3.51, 22 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-8-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-methylidenebenzimidazol-5-yl]heptanoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is sourced from PubChem (CID 174168974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).