[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[1-(2,4-dioxocyclohexyl)-3-methyl-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

C58H69ClN9O13P — CID 174168957

About [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[1-(2,4-dioxocyclohexyl)-3-methyl-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-[(2-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[1-(2,4-dioxocyclohexyl)-3-methyl-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 174168957) has the molecular formula C58H69ClN9O13P and a molecular weight of 1166.67 g/mol. Its IUPAC name is [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[1-(2,4-dioxocyclohexyl)-3-methyl-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-[(2-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[1-(2,4-dioxocyclohexyl)-3-methyl-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: 174168957
• Molecular Formula: C58H69ClN9O13P
• Molecular Weight: 1166.67 g/mol
• Exact Mass: 1165.44
• IUPAC Name: [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[1-(2,4-dioxocyclohexyl)-3-methyl-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: CC(C)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CC[C@@H]3CCN(C(=O)C4CCC(CCc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)CC5=O)CC4)C[C@H](NC(=O)c4cc5cc(C(=O)P(=O)(O)O)ccc5[nH]4)C(=O)N32)c(Cl)c1
• InChI: InChI=1S/C58H69ClN9O13P/c1-31(2)35-11-12-37(41(59)26-35)29-61-52(72)43(17-21-51(60)71)63-54(74)48-19-14-39-22-23-66(30-45(56(76)67(39)48)64-53(73)44-27-38-25-36(13-16-42(38)62-44)57(77)82(79,80)81)55(75)34-9-6-32(7-10-34)4-5-33-8-18-46-49(24-33)65(3)58(78)68(46)47-20-15-40(69)28-50(47)70/h8,11-13,16,18,24-27,31-32,34,39,43,45,47-48,62H,4-7,9-10,14-15,17,19-23,28-30H2,1-3H3,(H2,60,71)(H,61,72)(H,63,74)(H,64,73)(H2,79,80,81)/t32?,34?,39-,43+,45+,47?,48+/m1/s1
• InChIKey: YZNKLRHXIOHRSH-KZUCIKEPSA-N
• XLogP: 4.98
• TPSA: 322.47 Ų
• H-Bond Donors: 7
• 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	4.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[1-(2,4-dioxocyclohexyl)-3-methyl-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-[(2-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[1-(2,4-dioxocyclohexyl)-3-methyl-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 174168957) is [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[1-(2,4-dioxocyclohexyl)-3-methyl-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-[(2-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[1-(2,4-dioxocyclohexyl)-3-methyl-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-[(2-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[1-(2,4-dioxocyclohexyl)-3-methyl-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 CC(C)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CC[C@@H]3CCN(C(=O)C4CCC(CCc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)CC5=O)CC4)C[C@H](NC(=O)c4cc5cc(C(=O)P(=O)(O)O)ccc5[nH]4)C(=O)N32)c(Cl)c1.

What is the InChIKey of [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[1-(2,4-dioxocyclohexyl)-3-methyl-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 YZNKLRHXIOHRSH-KZUCIKEPSA-N. The full InChI is InChI=1S/C58H69ClN9O13P/c1-31(2)35-11-12-37(41(59)26-35)29-61-52(72)43(17-21-51(60)71)63-54(74)48-19-14-39-22-23-66(30-45(56(76)67(39)48)64-53(73)44-27-38-25-36(13-16-42(38)62-44)57(77)82(79,80)81)55(75)34-9-6-32(7-10-34)4-5-33-8-18-46-49(24-33)65(3)58(78)68(46)47-20-15-40(69)28-50(47)70/h8,11-13,16,18,24-27,31-32,34,39,43,45,47-48,62H,4-7,9-10,14-15,17,19-23,28-30H2,1-3H3,(H2,60,71)(H,61,72)(H,63,74)(H,64,73)(H2,79,80,81)/t32?,34?,39-,43+,45+,47?,48+/m1/s1.

What are the key properties of [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[1-(2,4-dioxocyclohexyl)-3-methyl-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-[(2-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[1-(2,4-dioxocyclohexyl)-3-methyl-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 1166.67 g/mol, XLogP of 4.98, 18 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-[(2-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[1-(2,4-dioxocyclohexyl)-3-methyl-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 174168957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).