[4-[(2S)-3-[[(3S,6S)-3-[[(2S)-1-(benzylamino)-3-(diaminomethylideneamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate

C33H47N8O8P — CID 58572975

About [4-[(2S)-3-[[(3S,6S)-3-[[(2S)-1-(benzylamino)-3-(diaminomethylideneamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[(2S)-3-[[(3S,6S)-3-[[(2S)-1-(benzylamino)-3-(diaminomethylideneamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 58572975) has the molecular formula C33H47N8O8P and a molecular weight of 714.76 g/mol. Its IUPAC name is [4-[(2S)-3-[[(3S,6S)-3-[[(2S)-1-(benzylamino)-3-(diaminomethylideneamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(2S)-3-[[(3S,6S)-3-[[(2S)-1-(benzylamino)-3-(diaminomethylideneamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate
• PubChem CID: 58572975
• Molecular Formula: C33H47N8O8P
• Molecular Weight: 714.76 g/mol
• Exact Mass: 714.33
• IUPAC Name: [4-[(2S)-3-[[(3S,6S)-3-[[(2S)-1-(benzylamino)-3-(diaminomethylideneamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate
• SMILES: CN(C)[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCCC2CC[C@@H](C(=O)N[C@@H](CN=C(N)N)C(=O)NCc3ccccc3)N2C1=O
• InChI: InChI=1S/C33H47N8O8P/c1-40(2)28(18-21-12-15-24(16-13-21)49-50(46,47)48)31(44)38-25-11-7-6-10-23-14-17-27(41(23)32(25)45)30(43)39-26(20-37-33(34)35)29(42)36-19-22-8-4-3-5-9-22/h3-5,8-9,12-13,15-16,23,25-28H,6-7,10-11,14,17-20H2,1-2H3,(H,36,42)(H,38,44)(H,39,43)(H4,34,35,37)(H2,46,47,48)/t23?,25-,26-,27-,28-/m0/s1
• InChIKey: UMMAZKSMVJQCKY-DOYOODFSSA-N
• XLogP: 0.12
• TPSA: 242.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.76
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-[[(2S)-1-(benzylamino)-3-(diaminomethylideneamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[(2S)-3-[[(3S,6S)-3-[[(2S)-1-(benzylamino)-3-(diaminomethylideneamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate (CID 58572975) is [4-[(2S)-3-[[(3S,6S)-3-[[(2S)-1-(benzylamino)-3-(diaminomethylideneamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[(2S)-3-[[(3S,6S)-3-[[(2S)-1-(benzylamino)-3-(diaminomethylideneamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[(2S)-3-[[(3S,6S)-3-[[(2S)-1-(benzylamino)-3-(diaminomethylideneamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate is CN(C)[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCCC2CC[C@@H](C(=O)N[C@@H](CN=C(N)N)C(=O)NCc3ccccc3)N2C1=O.

What is the InChIKey of [4-[(2S)-3-[[(3S,6S)-3-[[(2S)-1-(benzylamino)-3-(diaminomethylideneamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate?

The InChIKey is UMMAZKSMVJQCKY-DOYOODFSSA-N. The full InChI is InChI=1S/C33H47N8O8P/c1-40(2)28(18-21-12-15-24(16-13-21)49-50(46,47)48)31(44)38-25-11-7-6-10-23-14-17-27(41(23)32(25)45)30(43)39-26(20-37-33(34)35)29(42)36-19-22-8-4-3-5-9-22/h3-5,8-9,12-13,15-16,23,25-28H,6-7,10-11,14,17-20H2,1-2H3,(H,36,42)(H,38,44)(H,39,43)(H4,34,35,37)(H2,46,47,48)/t23?,25-,26-,27-,28-/m0/s1.

What are the key properties of [4-[(2S)-3-[[(3S,6S)-3-[[(2S)-1-(benzylamino)-3-(diaminomethylideneamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate?

[4-[(2S)-3-[[(3S,6S)-3-[[(2S)-1-(benzylamino)-3-(diaminomethylideneamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 714.76 g/mol, XLogP of 0.12, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-[[(3S,6S)-3-[[(2S)-1-(benzylamino)-3-(diaminomethylideneamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 58572975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).