[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-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

C59H66N9O13P — CID 167621390

About [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-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-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-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 167621390) has the molecular formula C59H66N9O13P and a molecular weight of 1140.20 g/mol. Its IUPAC name is [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-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-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-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: 167621390
• Molecular Formula: C59H66N9O13P
• Molecular Weight: 1140.20 g/mol
• Exact Mass: 1139.45
• IUPAC Name: [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-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: Cn1c(=O)n(C2CCC(=O)CC2=O)c2cccc(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](NC(=O)c4cc5cc(C(=O)P(=O)(O)O)ccc5[nH]4)C3)c21
• InChI: InChI=1S/C59H66N9O13P/c1-65-53-37(18-12-19-47(53)68(59(65)78)46-27-23-41(69)33-49(46)70)17-6-2-3-11-20-51(72)66-30-29-40-22-26-48(56(75)62-43(25-28-50(60)71)54(73)64-52(35-13-7-4-8-14-35)36-15-9-5-10-16-36)67(40)57(76)45(34-66)63-55(74)44-32-39-31-38(21-24-42(39)61-44)58(77)82(79,80)81/h4-5,7-10,12-16,18-19,21,24,31-32,40,43,45-46,48,52,61H,2-3,6,11,17,20,22-23,25-30,33-34H2,1H3,(H2,60,71)(H,62,75)(H,63,74)(H,64,73)(H2,79,80,81)/t40-,43+,45+,46?,48+/m1/s1
• InChIKey: MMJJBSSZKXBDDJ-RKWHHBNLSA-N
• XLogP: 4.54
• TPSA: 322.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.20
LogP ≤ 5	4.54
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-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-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-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 167621390) is [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-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-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-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-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-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 Cn1c(=O)n(C2CCC(=O)CC2=O)c2cccc(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](NC(=O)c4cc5cc(C(=O)P(=O)(O)O)ccc5[nH]4)C3)c21.

What is the InChIKey of [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-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 MMJJBSSZKXBDDJ-RKWHHBNLSA-N. The full InChI is InChI=1S/C59H66N9O13P/c1-65-53-37(18-12-19-47(53)68(59(65)78)46-27-23-41(69)33-49(46)70)17-6-2-3-11-20-51(72)66-30-29-40-22-26-48(56(75)62-43(25-28-50(60)71)54(73)64-52(35-13-7-4-8-14-35)36-15-9-5-10-16-36)67(40)57(76)45(34-66)63-55(74)44-32-39-31-38(21-24-42(39)61-44)58(77)82(79,80)81/h4-5,7-10,12-16,18-19,21,24,31-32,40,43,45-46,48,52,61H,2-3,6,11,17,20,22-23,25-30,33-34H2,1H3,(H2,60,71)(H,62,75)(H,63,74)(H,64,73)(H2,79,80,81)/t40-,43+,45+,46?,48+/m1/s1.

What are the key properties of [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-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-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-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 1140.20 g/mol, XLogP of 4.54, 21 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-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 167621390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).