[2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopentyl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

C51H64N9O11P — CID 174168942

About [2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopentyl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

[2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopentyl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (PubChem CID 174168942) has the molecular formula C51H64N9O11P and a molecular weight of 1010.10 g/mol. Its IUPAC name is [2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopentyl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopentyl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
• PubChem CID: 174168942
• Molecular Formula: C51H64N9O11P
• Molecular Weight: 1010.10 g/mol
• Exact Mass: 1009.45
• IUPAC Name: [2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopentyl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
• SMILES: C=C1CCC(n2c(=O)n(C)c3cc(CC4CCC(CC(=O)N5CC[C@H]6CC[C@@H](C(=O)NC7(CCC(N)=O)CCCC7)N6C(=O)[C@@H](NC(=O)c6cc7cc(C(=O)P(=O)(O)O)ccc7[nH]6)C5)CC4)ccc32)C(=O)N1
• InChI: InChI=1S/C51H64N9O11P/c1-29-5-14-40(46(64)53-29)60-39-15-10-32(24-42(39)57(2)50(60)68)23-30-6-8-31(9-7-30)25-44(62)58-22-18-35-12-16-41(47(65)56-51(19-3-4-20-51)21-17-43(52)61)59(35)48(66)38(28-58)55-45(63)37-27-34-26-33(11-13-36(34)54-37)49(67)72(69,70)71/h10-11,13,15,24,26-27,30-31,35,38,40-41,54H,1,3-9,12,14,16-23,25,28H2,2H3,(H2,52,61)(H,53,64)(H,55,63)(H,56,65)(H2,69,70,71)/t30?,31?,35-,38+,40?,41+/m1/s1
• InChIKey: UXRHIYREAYHOGC-SGGOUDAYSA-N
• XLogP: 3.93
• TPSA: 288.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.10
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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-[[1-(3-amino-3-oxopropyl)cyclopentyl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The IUPAC name of [2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopentyl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (CID 174168942) is [2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopentyl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.

What is the SMILES notation for [2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopentyl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The canonical SMILES for [2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopentyl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is C=C1CCC(n2c(=O)n(C)c3cc(CC4CCC(CC(=O)N5CC[C@H]6CC[C@@H](C(=O)NC7(CCC(N)=O)CCCC7)N6C(=O)[C@@H](NC(=O)c6cc7cc(C(=O)P(=O)(O)O)ccc7[nH]6)C5)CC4)ccc32)C(=O)N1.

What is the InChIKey of [2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopentyl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The InChIKey is UXRHIYREAYHOGC-SGGOUDAYSA-N. The full InChI is InChI=1S/C51H64N9O11P/c1-29-5-14-40(46(64)53-29)60-39-15-10-32(24-42(39)57(2)50(60)68)23-30-6-8-31(9-7-30)25-44(62)58-22-18-35-12-16-41(47(65)56-51(19-3-4-20-51)21-17-43(52)61)59(35)48(66)38(28-58)55-45(63)37-27-34-26-33(11-13-36(34)54-37)49(67)72(69,70)71/h10-11,13,15,24,26-27,30-31,35,38,40-41,54H,1,3-9,12,14,16-23,25,28H2,2H3,(H2,52,61)(H,53,64)(H,55,63)(H,56,65)(H2,69,70,71)/t30?,31?,35-,38+,40?,41+/m1/s1.

What are the key properties of [2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopentyl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

[2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopentyl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid has a molecular weight of 1010.10 g/mol, XLogP of 3.93, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(5S,8S,10aR)-8-[[1-(3-amino-3-oxopropyl)cyclopentyl]carbamoyl]-3-[2-[4-[[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is sourced from PubChem (CID 174168942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).