[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(3-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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

C58H70ClN10O12P — CID 174168952

About [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(3-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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-[(3-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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 174168952) has the molecular formula C58H70ClN10O12P and a molecular weight of 1165.68 g/mol. Its IUPAC name is [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(3-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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-[(3-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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: 174168952
• Molecular Formula: C58H70ClN10O12P
• Molecular Weight: 1165.68 g/mol
• Exact Mass: 1164.46
• IUPAC Name: [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(3-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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=C1NC(=O)CCC1n1c(=O)n(C)c2cc(CCC3CCC(C(=O)N4CC[C@H]5CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc6ccc(C(C)C)c(Cl)c6)N5C(=O)[C@@H](NC(=O)c5cc6cc(C(=O)P(=O)(O)O)ccc6[nH]5)C4)CC3)ccc21
• InChI: InChI=1S/C58H70ClN10O12P/c1-31(2)40-15-9-35(25-41(40)59)29-61-52(72)43(17-21-50(60)70)64-54(74)48-19-14-39-23-24-67(30-45(56(76)68(39)48)65-53(73)44-28-38-27-37(13-16-42(38)63-44)57(77)82(79,80)81)55(75)36-11-7-33(8-12-36)5-6-34-10-18-47-49(26-34)66(4)58(78)69(47)46-20-22-51(71)62-32(46)3/h9-10,13,15-16,18,25-28,31,33,36,39,43,45-46,48,63H,3,5-8,11-12,14,17,19-24,29-30H2,1-2,4H3,(H2,60,70)(H,61,72)(H,62,71)(H,64,74)(H,65,73)(H2,79,80,81)/t33?,36?,39-,43+,45+,46?,48+/m1/s1
• InChIKey: TVNKAMHPUZOUJU-BJHVNEQXSA-N
• XLogP: 5.08
• TPSA: 317.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1165.68
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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-[(3-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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-[(3-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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 174168952) is [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(3-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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-[(3-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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-[(3-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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=C1NC(=O)CCC1n1c(=O)n(C)c2cc(CCC3CCC(C(=O)N4CC[C@H]5CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc6ccc(C(C)C)c(Cl)c6)N5C(=O)[C@@H](NC(=O)c5cc6cc(C(=O)P(=O)(O)O)ccc6[nH]5)C4)CC3)ccc21.

What is the InChIKey of [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(3-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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 TVNKAMHPUZOUJU-BJHVNEQXSA-N. The full InChI is InChI=1S/C58H70ClN10O12P/c1-31(2)40-15-9-35(25-41(40)59)29-61-52(72)43(17-21-50(60)70)64-54(74)48-19-14-39-23-24-67(30-45(56(76)68(39)48)65-53(73)44-28-38-27-37(13-16-42(38)63-44)57(77)82(79,80)81)55(75)36-11-7-33(8-12-36)5-6-34-10-18-47-49(26-34)66(4)58(78)69(47)46-20-22-51(71)62-32(46)3/h9-10,13,15-16,18,25-28,31,33,36,39,43,45-46,48,63H,3,5-8,11-12,14,17,19-24,29-30H2,1-2,4H3,(H2,60,70)(H,61,72)(H,62,71)(H,64,74)(H,65,73)(H2,79,80,81)/t33?,36?,39-,43+,45+,46?,48+/m1/s1.

What are the key properties of [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(3-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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-[(3-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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 1165.68 g/mol, XLogP of 5.08, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(3-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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 174168952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).