[4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-7-amino-1-(benzylamino)-7-imino-1-oxoheptan-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] dihydrogen phosphate

C34H48N7O8P — CID 58572997

About [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-7-amino-1-(benzylamino)-7-imino-1-oxoheptan-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] dihydrogen phosphate

[4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-7-amino-1-(benzylamino)-7-imino-1-oxoheptan-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] dihydrogen phosphate (PubChem CID 58572997) has the molecular formula C34H48N7O8P and a molecular weight of 713.77 g/mol. Its IUPAC name is [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-7-amino-1-(benzylamino)-7-imino-1-oxoheptan-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] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-7-amino-1-(benzylamino)-7-imino-1-oxoheptan-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] dihydrogen phosphate
• PubChem CID: 58572997
• Molecular Formula: C34H48N7O8P
• Molecular Weight: 713.77 g/mol
• Exact Mass: 713.33
• IUPAC Name: [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-7-amino-1-(benzylamino)-7-imino-1-oxoheptan-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] dihydrogen phosphate
• SMILES: [H]/N=C(\N)CCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCCC[C@H](NC(=O)[C@@H](N)Cc3ccc(OP(=O)(O)O)cc3)C(=O)N21)C(=O)NCc1ccccc1
• InChI: InChI=1S/C34H48N7O8P/c35-26(20-22-14-17-25(18-15-22)49-50(46,47)48)31(42)40-28-12-5-4-10-24-16-19-29(41(24)34(28)45)33(44)39-27(11-6-7-13-30(36)37)32(43)38-21-23-8-2-1-3-9-23/h1-3,8-9,14-15,17-18,24,26-29H,4-7,10-13,16,19-21,35H2,(H3,36,37)(H,38,43)(H,39,44)(H,40,42)(H2,46,47,48)/t24-,26-,27-,28-,29-/m0/s1
• InChIKey: DNSJFMSBRGFSAD-CISYKLKFSA-N
• XLogP: 1.74
• TPSA: 250.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.77
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-7-amino-1-(benzylamino)-7-imino-1-oxoheptan-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] dihydrogen phosphate?

The IUPAC name of [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-7-amino-1-(benzylamino)-7-imino-1-oxoheptan-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] dihydrogen phosphate (CID 58572997) is [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-7-amino-1-(benzylamino)-7-imino-1-oxoheptan-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] dihydrogen phosphate.

What is the SMILES notation for [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-7-amino-1-(benzylamino)-7-imino-1-oxoheptan-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] dihydrogen phosphate?

The canonical SMILES for [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-7-amino-1-(benzylamino)-7-imino-1-oxoheptan-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] dihydrogen phosphate is [H]/N=C(\N)CCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCCC[C@H](NC(=O)[C@@H](N)Cc3ccc(OP(=O)(O)O)cc3)C(=O)N21)C(=O)NCc1ccccc1.

What is the InChIKey of [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-7-amino-1-(benzylamino)-7-imino-1-oxoheptan-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] dihydrogen phosphate?

The InChIKey is DNSJFMSBRGFSAD-CISYKLKFSA-N. The full InChI is InChI=1S/C34H48N7O8P/c35-26(20-22-14-17-25(18-15-22)49-50(46,47)48)31(42)40-28-12-5-4-10-24-16-19-29(41(24)34(28)45)33(44)39-27(11-6-7-13-30(36)37)32(43)38-21-23-8-2-1-3-9-23/h1-3,8-9,14-15,17-18,24,26-29H,4-7,10-13,16,19-21,35H2,(H3,36,37)(H,38,43)(H,39,44)(H,40,42)(H2,46,47,48)/t24-,26-,27-,28-,29-/m0/s1.

What are the key properties of [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-7-amino-1-(benzylamino)-7-imino-1-oxoheptan-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] dihydrogen phosphate?

[4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-7-amino-1-(benzylamino)-7-imino-1-oxoheptan-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] dihydrogen phosphate has a molecular weight of 713.77 g/mol, XLogP of 1.74, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-7-amino-1-(benzylamino)-7-imino-1-oxoheptan-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] dihydrogen phosphate is sourced from PubChem (CID 58572997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).