2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethyl (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]but-2-enoate

C49H74ClN5O11S — CID 155383051

IUPAC2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethyl (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]but-2-enoate
SMILESCN(C/C=C/C(=O)OCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)CCCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C49H74ClN5O11S/c1-54(19-6-7-21-55-43-10-3-2-9-39(43)14-15-40-16-17-41(50)37-44(40)55)20-8-13-47(57)66-36-35-65-34-33-64-32-31-63-30-29-62-28-27-61-26-25-60-24-23-59-22-18-51-46(56)12-5-4-11-45-48-42(38-67-45)52-49(58)53-48/h2-3,8-10,13,16-17,37,42,45,48H,4-7,11-12,14-15,18-36,38H2,1H3,(H,51,56)(H2,52,53,58)/b13-8+/t42-,45-,48-/m0/s1
InChIKeyAVSCOCWJRMPFIF-LLJKMZDHSA-N
MW976.67 g/mol
LogP5.35
Rot. Bonds37

About 2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethyl (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]but-2-enoate

2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethyl (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]but-2-enoate (PubChem CID 155383051) has the molecular formula C49H74ClN5O11S and a molecular weight of 976.67 g/mol. Its IUPAC name is 2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethyl (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]but-2-enoate.

Molecular Properties

Compound Name2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethyl (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]but-2-enoate
PubChem CID155383051
Molecular FormulaC49H74ClN5O11S
Molecular Weight976.67 g/mol
Exact Mass975.48
IUPAC Name2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethyl (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]but-2-enoate
SMILESCN(C/C=C/C(=O)OCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)CCCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C49H74ClN5O11S/c1-54(19-6-7-21-55-43-10-3-2-9-39(43)14-15-40-16-17-41(50)37-44(40)55)20-8-13-47(57)66-36-35-65-34-33-64-32-31-63-30-29-62-28-27-61-26-25-60-24-23-59-22-18-51-46(56)12-5-4-11-45-48-42(38-67-45)52-49(58)53-48/h2-3,8-10,13,16-17,37,42,45,48H,4-7,11-12,14-15,18-36,38H2,1H3,(H,51,56)(H2,52,53,58)/b13-8+/t42-,45-,48-/m0/s1
InChIKeyAVSCOCWJRMPFIF-LLJKMZDHSA-N
XLogP5.35
TPSA167.62 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds37
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.67
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethyl (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]but-2-enoate with MolForge

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Related Compounds

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[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]ethoxy]ethyl]pentanamide
CID 91886230
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 95709929
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[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]ethoxy]ethyl]pentanamide
CID 124787398
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 99713832
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pentanamide
CID 11199678
5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 142899224
N-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(3aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 135254925
5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 137334012
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 98590439
N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 51340911
5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 97359114
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 99737223

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethyl (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]but-2-enoate?
The IUPAC name of 2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethyl (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]but-2-enoate (CID 155383051) is 2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethyl (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]but-2-enoate.
What is the SMILES notation for 2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethyl (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]but-2-enoate?
The canonical SMILES for 2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethyl (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]but-2-enoate is CN(C/C=C/C(=O)OCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)CCCCN1c2ccccc2CCc2ccc(Cl)cc21.
What is the InChIKey of 2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethyl (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]but-2-enoate?
The InChIKey is AVSCOCWJRMPFIF-LLJKMZDHSA-N. The full InChI is InChI=1S/C49H74ClN5O11S/c1-54(19-6-7-21-55-43-10-3-2-9-39(43)14-15-40-16-17-41(50)37-44(40)55)20-8-13-47(57)66-36-35-65-34-33-64-32-31-63-30-29-62-28-27-61-26-25-60-24-23-59-22-18-51-46(56)12-5-4-11-45-48-42(38-67-45)52-49(58)53-48/h2-3,8-10,13,16-17,37,42,45,48H,4-7,11-12,14-15,18-36,38H2,1H3,(H,51,56)(H2,52,53,58)/b13-8+/t42-,45-,48-/m0/s1.
What are the key properties of 2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethyl (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]but-2-enoate?
2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethyl (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]but-2-enoate has a molecular weight of 976.67 g/mol, XLogP of 5.35, 37 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethyl (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]but-2-enoate is sourced from PubChem (CID 155383051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).