N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]dodeca-2,4,6,8,10-pentaenediamide

C47H57N7O11 — CID 171319453

About N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]dodeca-2,4,6,8,10-pentaenediamide

N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]dodeca-2,4,6,8,10-pentaenediamide (PubChem CID 171319453) has the molecular formula C47H57N7O11 and a molecular weight of 896.01 g/mol. Its IUPAC name is N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]dodeca-2,4,6,8,10-pentaenediamide.

Molecular Properties

• Compound Name: N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]dodeca-2,4,6,8,10-pentaenediamide
• PubChem CID: 171319453
• Molecular Formula: C47H57N7O11
• Molecular Weight: 896.01 g/mol
• Exact Mass: 895.41
• IUPAC Name: N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]dodeca-2,4,6,8,10-pentaenediamide
• SMILES: C[C@@H]1C[C@H]2C(=O)OCC(NC(=O)[C@H](Cc3ccccc3)NC(=O)C=CC=CC=CC=CC=CC(=O)NC3=C(O)CCC3=O)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C47H57N7O11/c1-29-25-36-47(64)65-28-34(45(62)53-24-16-19-35(53)46(63)52(4)31(3)42(59)48-30(2)44(61)54(36)27-29)50-43(60)33(26-32-17-12-11-13-18-32)49-39(57)20-14-9-7-5-6-8-10-15-21-40(58)51-41-37(55)22-23-38(41)56/h5-15,17-18,20-21,29-31,33-36,55H,16,19,22-28H2,1-4H3,(H,48,59)(H,49,57)(H,50,60)(H,51,58)/t29-,30+,31+,33+,34?,35+,36+/m1/s1
• InChIKey: ODKIYTBYJKALOK-NAEFQJRMSA-N
• XLogP: 1.36
• TPSA: 240.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.01
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]dodeca-2,4,6,8,10-pentaenediamide?

The IUPAC name of N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]dodeca-2,4,6,8,10-pentaenediamide (CID 171319453) is N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]dodeca-2,4,6,8,10-pentaenediamide.

What is the SMILES notation for N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]dodeca-2,4,6,8,10-pentaenediamide?

The canonical SMILES for N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]dodeca-2,4,6,8,10-pentaenediamide is C[C@@H]1C[C@H]2C(=O)OCC(NC(=O)[C@H](Cc3ccccc3)NC(=O)C=CC=CC=CC=CC=CC(=O)NC3=C(O)CCC3=O)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C1.

What is the InChIKey of N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]dodeca-2,4,6,8,10-pentaenediamide?

The InChIKey is ODKIYTBYJKALOK-NAEFQJRMSA-N. The full InChI is InChI=1S/C47H57N7O11/c1-29-25-36-47(64)65-28-34(45(62)53-24-16-19-35(53)46(63)52(4)31(3)42(59)48-30(2)44(61)54(36)27-29)50-43(60)33(26-32-17-12-11-13-18-32)49-39(57)20-14-9-7-5-6-8-10-15-21-40(58)51-41-37(55)22-23-38(41)56/h5-15,17-18,20-21,29-31,33-36,55H,16,19,22-28H2,1-4H3,(H,48,59)(H,49,57)(H,50,60)(H,51,58)/t29-,30+,31+,33+,34?,35+,36+/m1/s1.

What are the key properties of N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]dodeca-2,4,6,8,10-pentaenediamide?

N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]dodeca-2,4,6,8,10-pentaenediamide has a molecular weight of 896.01 g/mol, XLogP of 1.36, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]dodeca-2,4,6,8,10-pentaenediamide is sourced from PubChem (CID 171319453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).