1-[5-methoxy-2-nitro-4-[4-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]butoxy]phenyl]ethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

C38H55N3O9S — CID 102405389

IUPAC1-[5-methoxy-2-nitro-4-[4-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]butoxy]phenyl]ethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESCOc1cc(C(C)OC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c([N+](=O)[O-])cc1OCCCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C38H55N3O9S/c1-25(2)12-9-13-26(3)14-10-15-27(4)19-21-49-35(42)18-11-20-48-33-23-31(41(45)46)29(22-32(33)47-6)28(5)50-36(43)17-8-7-16-34-37-30(24-51-34)39-38(44)40-37/h12,14,19,22-23,28,30,34,37H,7-11,13,15-18,20-21,24H2,1-6H3,(H2,39,40,44)/b26-14+,27-19+/t28?,30-,34-,37-/m0/s1
InChIKeyNHYYSELIBKQDEJ-UPRKMXFJSA-N
MW729.94 g/mol
LogP8.05
Rot. Bonds22

About 1-[5-methoxy-2-nitro-4-[4-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]butoxy]phenyl]ethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

1-[5-methoxy-2-nitro-4-[4-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]butoxy]phenyl]ethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 102405389) has the molecular formula C38H55N3O9S and a molecular weight of 729.94 g/mol. Its IUPAC name is 1-[5-methoxy-2-nitro-4-[4-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]butoxy]phenyl]ethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

Compound Name1-[5-methoxy-2-nitro-4-[4-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]butoxy]phenyl]ethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
PubChem CID102405389
Molecular FormulaC38H55N3O9S
Molecular Weight729.94 g/mol
Exact Mass729.37
IUPAC Name1-[5-methoxy-2-nitro-4-[4-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]butoxy]phenyl]ethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESCOc1cc(C(C)OC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c([N+](=O)[O-])cc1OCCCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C38H55N3O9S/c1-25(2)12-9-13-26(3)14-10-15-27(4)19-21-49-35(42)18-11-20-48-33-23-31(41(45)46)29(22-32(33)47-6)28(5)50-36(43)17-8-7-16-34-37-30(24-51-34)39-38(44)40-37/h12,14,19,22-23,28,30,34,37H,7-11,13,15-18,20-21,24H2,1-6H3,(H2,39,40,44)/b26-14+,27-19+/t28?,30-,34-,37-/m0/s1
InChIKeyNHYYSELIBKQDEJ-UPRKMXFJSA-N
XLogP8.05
TPSA155.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.94
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-methoxy-2-nitro-4-[4-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]butoxy]phenyl]ethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate with MolForge

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Related Compounds

1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]butoxy]phenyl]ethyl (4-nitrophenyl) carbonate
CID 102108512
4-[4-[1-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 11157976
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoylamino]pentyl]pentanamide
CID 141034003
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[4-[1-[3-[2-[2-[2-[2-[4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide;formic acid
CID 174238525
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate
CID 102027643
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383
1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate
CID 121325777
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
1-[5-[[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]-2-nitrophenyl]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 119058302
1-[5-methoxy-2-nitro-4-[3-(2,3,4,5,6-pentafluorophenoxy)propoxy]phenyl]ethyl 5-trimethoxysilylpentanoate
CID 122392210
4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 143819492

Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-2-nitro-4-[4-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]butoxy]phenyl]ethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The IUPAC name of 1-[5-methoxy-2-nitro-4-[4-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]butoxy]phenyl]ethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (CID 102405389) is 1-[5-methoxy-2-nitro-4-[4-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]butoxy]phenyl]ethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.
What is the SMILES notation for 1-[5-methoxy-2-nitro-4-[4-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]butoxy]phenyl]ethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The canonical SMILES for 1-[5-methoxy-2-nitro-4-[4-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]butoxy]phenyl]ethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is COc1cc(C(C)OC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c([N+](=O)[O-])cc1OCCCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1-[5-methoxy-2-nitro-4-[4-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]butoxy]phenyl]ethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The InChIKey is NHYYSELIBKQDEJ-UPRKMXFJSA-N. The full InChI is InChI=1S/C38H55N3O9S/c1-25(2)12-9-13-26(3)14-10-15-27(4)19-21-49-35(42)18-11-20-48-33-23-31(41(45)46)29(22-32(33)47-6)28(5)50-36(43)17-8-7-16-34-37-30(24-51-34)39-38(44)40-37/h12,14,19,22-23,28,30,34,37H,7-11,13,15-18,20-21,24H2,1-6H3,(H2,39,40,44)/b26-14+,27-19+/t28?,30-,34-,37-/m0/s1.
What are the key properties of 1-[5-methoxy-2-nitro-4-[4-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]butoxy]phenyl]ethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
1-[5-methoxy-2-nitro-4-[4-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]butoxy]phenyl]ethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 729.94 g/mol, XLogP of 8.05, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-2-nitro-4-[4-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]butoxy]phenyl]ethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 102405389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).