[2-[2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid

C60H64N9O13P — CID 170203240

About [2-[2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid

[2-[2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid (PubChem CID 170203240) has the molecular formula C60H64N9O13P and a molecular weight of 1150.20 g/mol. Its IUPAC name is [2-[2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid
• PubChem CID: 170203240
• Molecular Formula: C60H64N9O13P
• Molecular Weight: 1150.20 g/mol
• Exact Mass: 1149.44
• IUPAC Name: [2-[2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CCCCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](CC(=O)c4cc5cc(C(=O)P(=O)(O)O)ccc5[nH]4)C3)cc21
• InChI: InChI=1S/C60H64N9O13P/c1-66-49-31-36(19-24-46(49)69(60(66)79)48-26-28-52(72)64-57(48)76)13-7-3-2-4-12-18-53(73)67-30-29-42-21-25-47(56(75)63-44(23-27-51(61)71)55(74)65-54(37-14-8-5-9-15-37)38-16-10-6-11-17-38)68(42)58(77)41(35-67)34-50(70)45-33-40-32-39(20-22-43(40)62-45)59(78)83(80,81)82/h5-6,8-11,14-17,19-20,22,24,31-33,41-42,44,47-48,54,62H,2-4,12,18,21,23,25-30,34-35H2,1H3,(H2,61,71)(H,63,75)(H,65,74)(H,64,72,76)(H2,80,81,82)/t41-,42+,44-,47-,48?/m0/s1
• InChIKey: FMNVGSMKTRROJV-BHKKMNEVSA-N
• XLogP: 4.56
• TPSA: 322.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.20
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid?

The IUPAC name of [2-[2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid (CID 170203240) is [2-[2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid.

What is the SMILES notation for [2-[2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid?

The canonical SMILES for [2-[2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CCCCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](CC(=O)c4cc5cc(C(=O)P(=O)(O)O)ccc5[nH]4)C3)cc21.

What is the InChIKey of [2-[2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid?

The InChIKey is FMNVGSMKTRROJV-BHKKMNEVSA-N. The full InChI is InChI=1S/C60H64N9O13P/c1-66-49-31-36(19-24-46(49)69(60(66)79)48-26-28-52(72)64-57(48)76)13-7-3-2-4-12-18-53(73)67-30-29-42-21-25-47(56(75)63-44(23-27-51(61)71)55(74)65-54(37-14-8-5-9-15-37)38-16-10-6-11-17-38)68(42)58(77)41(35-67)34-50(70)45-33-40-32-39(20-22-43(40)62-45)59(78)83(80,81)82/h5-6,8-11,14-17,19-20,22,24,31-33,41-42,44,47-48,54,62H,2-4,12,18,21,23,25-30,34-35H2,1H3,(H2,61,71)(H,63,75)(H,65,74)(H,64,72,76)(H2,80,81,82)/t41-,42+,44-,47-,48?/m0/s1.

What are the key properties of [2-[2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid?

[2-[2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid has a molecular weight of 1150.20 g/mol, XLogP of 4.56, 20 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid is sourced from PubChem (CID 170203240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).