[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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarboximidoyl]-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

C57H69ClN11O12P — CID 174168642

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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarboximidoyl]-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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarboximidoyl]-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 174168642) has the molecular formula C57H69ClN11O12P and a molecular weight of 1166.67 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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarboximidoyl]-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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarboximidoyl]-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: 174168642
• Molecular Formula: C57H69ClN11O12P
• Molecular Weight: 1166.67 g/mol
• Exact Mass: 1165.46
• 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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarboximidoyl]-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: [H]/N=C(\C1CCC(CCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CC1)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(C(C)C)c(Cl)c3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(=O)P(=O)(O)O)ccc3[nH]2)C1
• InChI: InChI=1S/C57H69ClN11O12P/c1-30(2)38-14-8-33(24-39(38)58)28-61-51(72)41(16-20-48(59)70)63-53(74)45-18-13-37-22-23-67(29-43(55(76)68(37)45)64-52(73)42-27-36-26-35(12-15-40(36)62-42)56(77)82(79,80)81)50(60)34-10-6-31(7-11-34)4-5-32-9-17-44-47(25-32)66(3)57(78)69(44)46-19-21-49(71)65-54(46)75/h8-9,12,14-15,17,24-27,30-31,34,37,41,43,45-46,60,62H,4-7,10-11,13,16,18-23,28-29H2,1-3H3,(H2,59,70)(H,61,72)(H,63,74)(H,64,73)(H,65,71,75)(H2,79,80,81)/b60-50+/t31?,34?,37-,41+,43+,45+,46?/m1/s1
• InChIKey: RRPHDEYSWMMUPL-IWTDGACNSA-N
• XLogP: 4.54
• TPSA: 341.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.67
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarboximidoyl]-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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarboximidoyl]-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 174168642) 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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarboximidoyl]-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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarboximidoyl]-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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarboximidoyl]-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 [H]/N=C(\C1CCC(CCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CC1)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(C(C)C)c(Cl)c3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(=O)P(=O)(O)O)ccc3[nH]2)C1.

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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarboximidoyl]-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 RRPHDEYSWMMUPL-IWTDGACNSA-N. The full InChI is InChI=1S/C57H69ClN11O12P/c1-30(2)38-14-8-33(24-39(38)58)28-61-51(72)41(16-20-48(59)70)63-53(74)45-18-13-37-22-23-67(29-43(55(76)68(37)45)64-52(73)42-27-36-26-35(12-15-40(36)62-42)56(77)82(79,80)81)50(60)34-10-6-31(7-11-34)4-5-32-9-17-44-47(25-32)66(3)57(78)69(44)46-19-21-49(71)65-54(46)75/h8-9,12,14-15,17,24-27,30-31,34,37,41,43,45-46,60,62H,4-7,10-11,13,16,18-23,28-29H2,1-3H3,(H2,59,70)(H,61,72)(H,63,74)(H,64,73)(H,65,71,75)(H2,79,80,81)/b60-50+/t31?,34?,37-,41+,43+,45+,46?/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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarboximidoyl]-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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarboximidoyl]-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 1166.67 g/mol, XLogP of 4.54, 18 rotatable bonds, 9 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-[(3-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarboximidoyl]-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 174168642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).