(2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13R,16S,19S)-13,16,17-trimethyl-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

C46H55N7O11 — CID 90661836

IUPAC(2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13R,16S,19S)-13,16,17-trimethyl-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
SMILESC[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/C=C/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)COC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C46H55N7O11/c1-29-43(60)53-26-16-20-35(53)46(63)64-28-33(44(61)52-25-15-19-34(52)45(62)51(3)30(2)41(58)47-29)49-42(59)32(27-31-17-11-10-12-18-31)48-38(56)21-13-8-6-4-5-7-9-14-22-39(57)50-40-36(54)23-24-37(40)55/h4-14,17-18,21-22,29-30,32-35,54H,15-16,19-20,23-28H2,1-3H3,(H,47,58)(H,48,56)(H,49,59)(H,50,57)/b5-4+,8-6+,9-7+,21-13+,22-14+/t29-,30+,32+,33+,34+,35+/m1/s1
InChIKeyUAWJLNYXJARQTG-SUTHHBENSA-N
MW881.98 g/mol
LogP1.12
Rot. Bonds12

About (2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13R,16S,19S)-13,16,17-trimethyl-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

(2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13R,16S,19S)-13,16,17-trimethyl-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 90661836) has the molecular formula C46H55N7O11 and a molecular weight of 881.98 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13R,16S,19S)-13,16,17-trimethyl-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(2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13R,16S,19S)-13,16,17-trimethyl-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 CID90661836
Molecular FormulaC46H55N7O11
Molecular Weight881.98 g/mol
Exact Mass881.40
IUPAC Name(2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13R,16S,19S)-13,16,17-trimethyl-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
SMILESC[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/C=C/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)COC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C46H55N7O11/c1-29-43(60)53-26-16-20-35(53)46(63)64-28-33(44(61)52-25-15-19-34(52)45(62)51(3)30(2)41(58)47-29)49-42(59)32(27-31-17-11-10-12-18-31)48-38(56)21-13-8-6-4-5-7-9-14-22-39(57)50-40-36(54)23-24-37(40)55/h4-14,17-18,21-22,29-30,32-35,54H,15-16,19-20,23-28H2,1-3H3,(H,47,58)(H,48,56)(H,49,59)(H,50,57)/b5-4+,8-6+,9-7+,21-13+,22-14+/t29-,30+,32+,33+,34+,35+/m1/s1
InChIKeyUAWJLNYXJARQTG-SUTHHBENSA-N
XLogP1.12
TPSA240.93 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.98
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13R,16S,19S)-13,16,17-trimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13R,16S,19S)-13,16,17-trimethyl-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 (2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13R,16S,19S)-13,16,17-trimethyl-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 90661836) is (2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13R,16S,19S)-13,16,17-trimethyl-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 (2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13R,16S,19S)-13,16,17-trimethyl-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 (2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13R,16S,19S)-13,16,17-trimethyl-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]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/C=C/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)COC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13R,16S,19S)-13,16,17-trimethyl-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 UAWJLNYXJARQTG-SUTHHBENSA-N. The full InChI is InChI=1S/C46H55N7O11/c1-29-43(60)53-26-16-20-35(53)46(63)64-28-33(44(61)52-25-15-19-34(52)45(62)51(3)30(2)41(58)47-29)49-42(59)32(27-31-17-11-10-12-18-31)48-38(56)21-13-8-6-4-5-7-9-14-22-39(57)50-40-36(54)23-24-37(40)55/h4-14,17-18,21-22,29-30,32-35,54H,15-16,19-20,23-28H2,1-3H3,(H,47,58)(H,48,56)(H,49,59)(H,50,57)/b5-4+,8-6+,9-7+,21-13+,22-14+/t29-,30+,32+,33+,34+,35+/m1/s1.
What are the key properties of (2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13R,16S,19S)-13,16,17-trimethyl-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?
(2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13R,16S,19S)-13,16,17-trimethyl-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 881.98 g/mol, XLogP of 1.12, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,13R,16S,19S)-13,16,17-trimethyl-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 90661836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).