[2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid

C33H41N6O8P — CID 155528643

About [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid

[2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid (PubChem CID 155528643) has the molecular formula C33H41N6O8P and a molecular weight of 680.70 g/mol. Its IUPAC name is [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid.

Molecular Properties

• Compound Name: [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid
• PubChem CID: 155528643
• Molecular Formula: C33H41N6O8P
• Molecular Weight: 680.70 g/mol
• Exact Mass: 680.27
• IUPAC Name: [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid
• SMILES: NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCCC[C@H](NC(=O)c3cc4cc(CP(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NCc1ccccc1
• InChI: InChI=1S/C33H41N6O8P/c34-29(40)15-13-25(30(41)35-18-20-6-2-1-3-7-20)37-32(43)28-14-11-23-8-4-5-9-26(33(44)39(23)28)38-31(42)27-17-22-16-21(19-48(45,46)47)10-12-24(22)36-27/h1-3,6-7,10,12,16-17,23,25-26,28,36H,4-5,8-9,11,13-15,18-19H2,(H2,34,40)(H,35,41)(H,37,43)(H,38,42)(H2,45,46,47)/t23-,25-,26-,28-/m0/s1
• InChIKey: AZUJWFGZFYXEEO-XCDZTUSXSA-N
• XLogP: 1.94
• TPSA: 224.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.70
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid?

The IUPAC name of [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid (CID 155528643) is [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid.

What is the SMILES notation for [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid?

The canonical SMILES for [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid is NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCCC[C@H](NC(=O)c3cc4cc(CP(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NCc1ccccc1.

What is the InChIKey of [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid?

The InChIKey is AZUJWFGZFYXEEO-XCDZTUSXSA-N. The full InChI is InChI=1S/C33H41N6O8P/c34-29(40)15-13-25(30(41)35-18-20-6-2-1-3-7-20)37-32(43)28-14-11-23-8-4-5-9-26(33(44)39(23)28)38-31(42)27-17-22-16-21(19-48(45,46)47)10-12-24(22)36-27/h1-3,6-7,10,12,16-17,23,25-26,28,36H,4-5,8-9,11,13-15,18-19H2,(H2,34,40)(H,35,41)(H,37,43)(H,38,42)(H2,45,46,47)/t23-,25-,26-,28-/m0/s1.

What are the key properties of [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid?

[2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid has a molecular weight of 680.70 g/mol, XLogP of 1.94, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid is sourced from PubChem (CID 155528643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).