[4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-amino-3-oxopropyl]phenyl]methylphosphonic acid

C34H44N7O7P — CID 58572932

About [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-amino-3-oxopropyl]phenyl]methylphosphonic acid

[4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-amino-3-oxopropyl]phenyl]methylphosphonic acid (PubChem CID 58572932) has the molecular formula C34H44N7O7P and a molecular weight of 693.74 g/mol. Its IUPAC name is [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-amino-3-oxopropyl]phenyl]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-amino-3-oxopropyl]phenyl]methylphosphonic acid
• PubChem CID: 58572932
• Molecular Formula: C34H44N7O7P
• Molecular Weight: 693.74 g/mol
• Exact Mass: 693.30
• IUPAC Name: [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-amino-3-oxopropyl]phenyl]methylphosphonic acid
• SMILES: N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)NCc3ccccc3)N2C1=O
• InChI: InChI=1S/C34H44N7O7P/c35-27(16-22-10-12-24(13-11-22)20-49(46,47)48)31(42)39-28-9-5-4-8-26-14-15-30(41(26)34(28)45)33(44)40-29(17-25-19-36-21-38-25)32(43)37-18-23-6-2-1-3-7-23/h1-3,6-7,10-13,19,21,26-30H,4-5,8-9,14-18,20,35H2,(H,36,38)(H,37,43)(H,39,42)(H,40,44)(H2,46,47,48)/t26-,27-,28-,29-,30-/m0/s1
• InChIKey: IQXZNYHWCLNTTD-IIZANFQQSA-N
• XLogP: 1.42
• TPSA: 219.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.74
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-amino-3-oxopropyl]phenyl]methylphosphonic acid?

The IUPAC name of [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-amino-3-oxopropyl]phenyl]methylphosphonic acid (CID 58572932) is [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-amino-3-oxopropyl]phenyl]methylphosphonic acid.

What is the SMILES notation for [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-amino-3-oxopropyl]phenyl]methylphosphonic acid?

The canonical SMILES for [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-amino-3-oxopropyl]phenyl]methylphosphonic acid is N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)NCc3ccccc3)N2C1=O.

What is the InChIKey of [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-amino-3-oxopropyl]phenyl]methylphosphonic acid?

The InChIKey is IQXZNYHWCLNTTD-IIZANFQQSA-N. The full InChI is InChI=1S/C34H44N7O7P/c35-27(16-22-10-12-24(13-11-22)20-49(46,47)48)31(42)39-28-9-5-4-8-26-14-15-30(41(26)34(28)45)33(44)40-29(17-25-19-36-21-38-25)32(43)37-18-23-6-2-1-3-7-23/h1-3,6-7,10-13,19,21,26-30H,4-5,8-9,14-18,20,35H2,(H,36,38)(H,37,43)(H,39,42)(H,40,44)(H2,46,47,48)/t26-,27-,28-,29-,30-/m0/s1.

What are the key properties of [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-amino-3-oxopropyl]phenyl]methylphosphonic acid?

[4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-amino-3-oxopropyl]phenyl]methylphosphonic acid has a molecular weight of 693.74 g/mol, XLogP of 1.42, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-amino-3-oxopropyl]phenyl]methylphosphonic acid is sourced from PubChem (CID 58572932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).