[4-[(2S)-2-[3-(4-hexadecylpiperazin-1-yl)propanoylamino]-3-oxo-3-[[(3S,6S)-5-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylcarbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]propyl]phenyl] dihydrogen phosphate

C47H79N8O9P — CID 46840731

About [4-[(2S)-2-[3-(4-hexadecylpiperazin-1-yl)propanoylamino]-3-oxo-3-[[(3S,6S)-5-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylcarbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]propyl]phenyl] dihydrogen phosphate

[4-[(2S)-2-[3-(4-hexadecylpiperazin-1-yl)propanoylamino]-3-oxo-3-[[(3S,6S)-5-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylcarbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]propyl]phenyl] dihydrogen phosphate (PubChem CID 46840731) has the molecular formula C47H79N8O9P and a molecular weight of 931.17 g/mol. Its IUPAC name is [4-[(2S)-2-[3-(4-hexadecylpiperazin-1-yl)propanoylamino]-3-oxo-3-[[(3S,6S)-5-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylcarbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]propyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(2S)-2-[3-(4-hexadecylpiperazin-1-yl)propanoylamino]-3-oxo-3-[[(3S,6S)-5-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylcarbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]propyl]phenyl] dihydrogen phosphate
• PubChem CID: 46840731
• Molecular Formula: C47H79N8O9P
• Molecular Weight: 931.17 g/mol
• Exact Mass: 930.57
• IUPAC Name: [4-[(2S)-2-[3-(4-hexadecylpiperazin-1-yl)propanoylamino]-3-oxo-3-[[(3S,6S)-5-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylcarbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]propyl]phenyl] dihydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCN1CCN(CCC(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N[C@H]2CCCC3CC[C@@H](C(=O)NCCN4CCNC4=O)N3C2=O)CC1
• InChI: InChI=1S/C47H79N8O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-52-32-34-53(35-33-52)29-25-43(56)50-41(36-37-19-22-39(23-20-37)64-65(61,62)63)44(57)51-40-18-16-17-38-21-24-42(55(38)46(40)59)45(58)48-26-30-54-31-27-49-47(54)60/h19-20,22-23,38,40-42H,2-18,21,24-36H2,1H3,(H,48,58)(H,49,60)(H,50,56)(H,51,57)(H2,61,62,63)/t38?,40-,41-,42-/m0/s1
• InChIKey: RNJJBBWWHMTQEY-HNRWQMNASA-N
• XLogP: 4.84
• TPSA: 213.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.17
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[3-(4-hexadecylpiperazin-1-yl)propanoylamino]-3-oxo-3-[[(3S,6S)-5-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylcarbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]propyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[(2S)-2-[3-(4-hexadecylpiperazin-1-yl)propanoylamino]-3-oxo-3-[[(3S,6S)-5-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylcarbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]propyl]phenyl] dihydrogen phosphate (CID 46840731) is [4-[(2S)-2-[3-(4-hexadecylpiperazin-1-yl)propanoylamino]-3-oxo-3-[[(3S,6S)-5-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylcarbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]propyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[(2S)-2-[3-(4-hexadecylpiperazin-1-yl)propanoylamino]-3-oxo-3-[[(3S,6S)-5-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylcarbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]propyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[(2S)-2-[3-(4-hexadecylpiperazin-1-yl)propanoylamino]-3-oxo-3-[[(3S,6S)-5-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylcarbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]propyl]phenyl] dihydrogen phosphate is CCCCCCCCCCCCCCCCN1CCN(CCC(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N[C@H]2CCCC3CC[C@@H](C(=O)NCCN4CCNC4=O)N3C2=O)CC1.

What is the InChIKey of [4-[(2S)-2-[3-(4-hexadecylpiperazin-1-yl)propanoylamino]-3-oxo-3-[[(3S,6S)-5-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylcarbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]propyl]phenyl] dihydrogen phosphate?

The InChIKey is RNJJBBWWHMTQEY-HNRWQMNASA-N. The full InChI is InChI=1S/C47H79N8O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-52-32-34-53(35-33-52)29-25-43(56)50-41(36-37-19-22-39(23-20-37)64-65(61,62)63)44(57)51-40-18-16-17-38-21-24-42(55(38)46(40)59)45(58)48-26-30-54-31-27-49-47(54)60/h19-20,22-23,38,40-42H,2-18,21,24-36H2,1H3,(H,48,58)(H,49,60)(H,50,56)(H,51,57)(H2,61,62,63)/t38?,40-,41-,42-/m0/s1.

What are the key properties of [4-[(2S)-2-[3-(4-hexadecylpiperazin-1-yl)propanoylamino]-3-oxo-3-[[(3S,6S)-5-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylcarbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]propyl]phenyl] dihydrogen phosphate?

[4-[(2S)-2-[3-(4-hexadecylpiperazin-1-yl)propanoylamino]-3-oxo-3-[[(3S,6S)-5-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylcarbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]propyl]phenyl] dihydrogen phosphate has a molecular weight of 931.17 g/mol, XLogP of 4.84, 29 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[3-(4-hexadecylpiperazin-1-yl)propanoylamino]-3-oxo-3-[[(3S,6S)-5-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylcarbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]propyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 46840731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).