[2-[[(2S,11S)-2-[[(2S)-5-amino-1-hydroxy-1-[(4-methylsulfonylphenyl)methylamino]-5-oxopentan-2-yl]carbamoyl]-6-[5-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

C54H61N10O14PS — CID 156858581

About [2-[[(2S,11S)-2-[[(2S)-5-amino-1-hydroxy-1-[(4-methylsulfonylphenyl)methylamino]-5-oxopentan-2-yl]carbamoyl]-6-[5-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

[2-[[(2S,11S)-2-[[(2S)-5-amino-1-hydroxy-1-[(4-methylsulfonylphenyl)methylamino]-5-oxopentan-2-yl]carbamoyl]-6-[5-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (PubChem CID 156858581) has the molecular formula C54H61N10O14PS and a molecular weight of 1137.18 g/mol. Its IUPAC name is [2-[[(2S,11S)-2-[[(2S)-5-amino-1-hydroxy-1-[(4-methylsulfonylphenyl)methylamino]-5-oxopentan-2-yl]carbamoyl]-6-[5-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[(2S,11S)-2-[[(2S)-5-amino-1-hydroxy-1-[(4-methylsulfonylphenyl)methylamino]-5-oxopentan-2-yl]carbamoyl]-6-[5-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
• PubChem CID: 156858581
• Molecular Formula: C54H61N10O14PS
• Molecular Weight: 1137.18 g/mol
• Exact Mass: 1136.38
• IUPAC Name: [2-[[(2S,11S)-2-[[(2S)-5-amino-1-hydroxy-1-[(4-methylsulfonylphenyl)methylamino]-5-oxopentan-2-yl]carbamoyl]-6-[5-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(NCCCCCc3cc4c5c(c3)C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(O)NCc3ccc(S(C)(=O)=O)cc3)N5C(=O)[C@@H](NC(=O)c3cc5cc(C(=O)P(=O)(O)O)ccc5[nH]3)CC4)cc21
• InChI: InChI=1S/C54H61N10O14PS/c1-62-43-27-35(11-17-41(43)63(54(62)73)42-18-20-46(66)61-50(42)69)56-21-5-3-4-6-30-22-31-9-15-39(60-49(68)40-25-33-24-32(10-14-37(33)58-40)53(72)79(74,75)76)52(71)64-44(26-34(23-30)47(31)64)51(70)59-38(16-19-45(55)65)48(67)57-28-29-7-12-36(13-8-29)80(2,77)78/h7-8,10-14,17,22-25,27,38-39,42,44,48,56-58,67H,3-6,9,15-16,18-21,26,28H2,1-2H3,(H2,55,65)(H,59,70)(H,60,68)(H,61,66,69)(H2,74,75,76)/t38-,39-,42?,44-,48?/m0/s1
• InChIKey: HRWPWJUQMQIJCQ-PLNMFDLBSA-N
• XLogP: 2.21
• TPSA: 363.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.18
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[(2S,11S)-2-[[(2S)-5-amino-1-hydroxy-1-[(4-methylsulfonylphenyl)methylamino]-5-oxopentan-2-yl]carbamoyl]-6-[5-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The IUPAC name of [2-[[(2S,11S)-2-[[(2S)-5-amino-1-hydroxy-1-[(4-methylsulfonylphenyl)methylamino]-5-oxopentan-2-yl]carbamoyl]-6-[5-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (CID 156858581) is [2-[[(2S,11S)-2-[[(2S)-5-amino-1-hydroxy-1-[(4-methylsulfonylphenyl)methylamino]-5-oxopentan-2-yl]carbamoyl]-6-[5-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.

What is the SMILES notation for [2-[[(2S,11S)-2-[[(2S)-5-amino-1-hydroxy-1-[(4-methylsulfonylphenyl)methylamino]-5-oxopentan-2-yl]carbamoyl]-6-[5-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The canonical SMILES for [2-[[(2S,11S)-2-[[(2S)-5-amino-1-hydroxy-1-[(4-methylsulfonylphenyl)methylamino]-5-oxopentan-2-yl]carbamoyl]-6-[5-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(NCCCCCc3cc4c5c(c3)C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(O)NCc3ccc(S(C)(=O)=O)cc3)N5C(=O)[C@@H](NC(=O)c3cc5cc(C(=O)P(=O)(O)O)ccc5[nH]3)CC4)cc21.

What is the InChIKey of [2-[[(2S,11S)-2-[[(2S)-5-amino-1-hydroxy-1-[(4-methylsulfonylphenyl)methylamino]-5-oxopentan-2-yl]carbamoyl]-6-[5-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The InChIKey is HRWPWJUQMQIJCQ-PLNMFDLBSA-N. The full InChI is InChI=1S/C54H61N10O14PS/c1-62-43-27-35(11-17-41(43)63(54(62)73)42-18-20-46(66)61-50(42)69)56-21-5-3-4-6-30-22-31-9-15-39(60-49(68)40-25-33-24-32(10-14-37(33)58-40)53(72)79(74,75)76)52(71)64-44(26-34(23-30)47(31)64)51(70)59-38(16-19-45(55)65)48(67)57-28-29-7-12-36(13-8-29)80(2,77)78/h7-8,10-14,17,22-25,27,38-39,42,44,48,56-58,67H,3-6,9,15-16,18-21,26,28H2,1-2H3,(H2,55,65)(H,59,70)(H,60,68)(H,61,66,69)(H2,74,75,76)/t38-,39-,42?,44-,48?/m0/s1.

What are the key properties of [2-[[(2S,11S)-2-[[(2S)-5-amino-1-hydroxy-1-[(4-methylsulfonylphenyl)methylamino]-5-oxopentan-2-yl]carbamoyl]-6-[5-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

[2-[[(2S,11S)-2-[[(2S)-5-amino-1-hydroxy-1-[(4-methylsulfonylphenyl)methylamino]-5-oxopentan-2-yl]carbamoyl]-6-[5-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid has a molecular weight of 1137.18 g/mol, XLogP of 2.21, 22 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S,11S)-2-[[(2S)-5-amino-1-hydroxy-1-[(4-methylsulfonylphenyl)methylamino]-5-oxopentan-2-yl]carbamoyl]-6-[5-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]pentyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is sourced from PubChem (CID 156858581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).