[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methylphosphonic acid

C42H53N6O8P — CID 170200899

About [4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methylphosphonic acid

[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methylphosphonic acid (PubChem CID 170200899) has the molecular formula C42H53N6O8P and a molecular weight of 800.89 g/mol. Its IUPAC name is [4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methylphosphonic acid
• PubChem CID: 170200899
• Molecular Formula: C42H53N6O8P
• Molecular Weight: 800.89 g/mol
• Exact Mass: 800.37
• IUPAC Name: [4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methylphosphonic acid
• SMILES: C/C(=C\C(=O)N[C@H]1CN(C(C)C)CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)c1ccc(CP(=O)(O)O)cc1
• InChI: InChI=1S/C42H53N6O8P/c1-27(2)47-23-22-33-18-20-36(48(33)42(53)35(25-47)44-38(50)24-28(3)30-16-14-29(15-17-30)26-57(54,55)56)41(52)45-34(19-21-37(43)49)40(51)46-39(31-10-6-4-7-11-31)32-12-8-5-9-13-32/h4-17,24,27,33-36,39H,18-23,25-26H2,1-3H3,(H2,43,49)(H,44,50)(H,45,52)(H,46,51)(H2,54,55,56)/b28-24+/t33-,34+,35+,36+/m1/s1
• InChIKey: NNZYWXXDJNVCRU-AMUZAVEVSA-N
• XLogP: 3.38
• TPSA: 211.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.89
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methylphosphonic acid?

The IUPAC name of [4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methylphosphonic acid (CID 170200899) is [4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methylphosphonic acid.

What is the SMILES notation for [4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methylphosphonic acid?

The canonical SMILES for [4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methylphosphonic acid is C/C(=C\C(=O)N[C@H]1CN(C(C)C)CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)c1ccc(CP(=O)(O)O)cc1.

What is the InChIKey of [4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methylphosphonic acid?

The InChIKey is NNZYWXXDJNVCRU-AMUZAVEVSA-N. The full InChI is InChI=1S/C42H53N6O8P/c1-27(2)47-23-22-33-18-20-36(48(33)42(53)35(25-47)44-38(50)24-28(3)30-16-14-29(15-17-30)26-57(54,55)56)41(52)45-34(19-21-37(43)49)40(51)46-39(31-10-6-4-7-11-31)32-12-8-5-9-13-32/h4-17,24,27,33-36,39H,18-23,25-26H2,1-3H3,(H2,43,49)(H,44,50)(H,45,52)(H,46,51)(H2,54,55,56)/b28-24+/t33-,34+,35+,36+/m1/s1.

What are the key properties of [4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methylphosphonic acid?

[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methylphosphonic acid has a molecular weight of 800.89 g/mol, XLogP of 3.38, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-3-propan-2-yl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methylphosphonic acid is sourced from PubChem (CID 170200899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).