[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-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]carbamoyl]-1H-indole-5-carbonyl]-methylphosphinic acid

C39H51ClN7O8P — CID 174168547

About [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-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]carbamoyl]-1H-indole-5-carbonyl]-methylphosphinic acid

[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-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]carbamoyl]-1H-indole-5-carbonyl]-methylphosphinic acid (PubChem CID 174168547) has the molecular formula C39H51ClN7O8P and a molecular weight of 812.30 g/mol. Its IUPAC name is [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-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]carbamoyl]-1H-indole-5-carbonyl]-methylphosphinic acid.

Molecular Properties

• Compound Name: [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-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]carbamoyl]-1H-indole-5-carbonyl]-methylphosphinic acid
• PubChem CID: 174168547
• Molecular Formula: C39H51ClN7O8P
• Molecular Weight: 812.30 g/mol
• Exact Mass: 811.32
• IUPAC Name: [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-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]carbamoyl]-1H-indole-5-carbonyl]-methylphosphinic acid
• SMILES: CC(C)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CC[C@@H]3CCN(C(C)C)C[C@H](NC(=O)c4cc5cc(C(=O)P(C)(=O)O)ccc5[nH]4)C(=O)N32)c(Cl)c1
• InChI: InChI=1S/C39H51ClN7O8P/c1-21(2)23-6-7-25(28(40)17-23)19-42-35(49)30(11-13-34(41)48)44-37(51)33-12-9-27-14-15-46(22(3)4)20-32(38(52)47(27)33)45-36(50)31-18-26-16-24(8-10-29(26)43-31)39(53)56(5,54)55/h6-8,10,16-18,21-22,27,30,32-33,43H,9,11-15,19-20H2,1-5H3,(H2,41,48)(H,42,49)(H,44,51)(H,45,50)(H,54,55)/t27-,30+,32+,33+/m1/s1
• InChIKey: DPAGWBPWKQHKSY-BSIQAPFRSA-N
• XLogP: 3.62
• TPSA: 224.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.30
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-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]carbamoyl]-1H-indole-5-carbonyl]-methylphosphinic acid?

The IUPAC name of [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-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]carbamoyl]-1H-indole-5-carbonyl]-methylphosphinic acid (CID 174168547) is [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-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]carbamoyl]-1H-indole-5-carbonyl]-methylphosphinic acid.

What is the SMILES notation for [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-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]carbamoyl]-1H-indole-5-carbonyl]-methylphosphinic acid?

The canonical SMILES for [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-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]carbamoyl]-1H-indole-5-carbonyl]-methylphosphinic acid is CC(C)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CC[C@@H]3CCN(C(C)C)C[C@H](NC(=O)c4cc5cc(C(=O)P(C)(=O)O)ccc5[nH]4)C(=O)N32)c(Cl)c1.

What is the InChIKey of [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-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]carbamoyl]-1H-indole-5-carbonyl]-methylphosphinic acid?

The InChIKey is DPAGWBPWKQHKSY-BSIQAPFRSA-N. The full InChI is InChI=1S/C39H51ClN7O8P/c1-21(2)23-6-7-25(28(40)17-23)19-42-35(49)30(11-13-34(41)48)44-37(51)33-12-9-27-14-15-46(22(3)4)20-32(38(52)47(27)33)45-36(50)31-18-26-16-24(8-10-29(26)43-31)39(53)56(5,54)55/h6-8,10,16-18,21-22,27,30,32-33,43H,9,11-15,19-20H2,1-5H3,(H2,41,48)(H,42,49)(H,44,51)(H,45,50)(H,54,55)/t27-,30+,32+,33+/m1/s1.

What are the key properties of [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-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]carbamoyl]-1H-indole-5-carbonyl]-methylphosphinic acid?

[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-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]carbamoyl]-1H-indole-5-carbonyl]-methylphosphinic acid has a molecular weight of 812.30 g/mol, XLogP of 3.62, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-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]carbamoyl]-1H-indole-5-carbonyl]-methylphosphinic acid is sourced from PubChem (CID 174168547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).