N-[2-[2-[2-[[2-[(E)-[(13S)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C47H71N5O7S — CID 143475298

About N-[2-[2-[2-[[2-[(E)-[(13S)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[2-[2-[2-[[2-[(E)-[(13S)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 143475298) has the molecular formula C47H71N5O7S and a molecular weight of 850.18 g/mol. Its IUPAC name is N-[2-[2-[2-[[2-[(E)-[(13S)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[2-[(E)-[(13S)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 143475298
• Molecular Formula: C47H71N5O7S
• Molecular Weight: 850.18 g/mol
• Exact Mass: 849.51
• IUPAC Name: N-[2-[2-[2-[[2-[(E)-[(13S)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: CC1CC2CC(C1)CC(C)(c1cc3c(cc1O)CCC1C3CC[C@]3(C)/C(=N/OCC(=O)NCCOCCOCCNC(=O)CCCCC4SCC5NC(=O)NC54)CCC13)C2
• InChI: InChI=1S/C47H71N5O7S/c1-29-20-30-22-31(21-29)26-46(2,25-30)37-24-35-32(23-39(37)53)8-9-34-33(35)12-13-47(3)36(34)10-11-41(47)52-59-27-43(55)49-15-17-58-19-18-57-16-14-48-42(54)7-5-4-6-40-44-38(28-60-40)50-45(56)51-44/h23-24,29-31,33-34,36,38,40,44,53H,4-22,25-28H2,1-3H3,(H,48,54)(H,49,55)(H2,50,51,56)/b52-41+/t29?,30?,31?,33?,34?,36?,38?,40?,44?,46?,47-/m0/s1
• InChIKey: UNWIRTWAQKVLBW-HYWXFGKBSA-N
• XLogP: 6.72
• TPSA: 159.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.18
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[2-[(E)-[(13S)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of N-[2-[2-[2-[[2-[(E)-[(13S)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 143475298) is N-[2-[2-[2-[[2-[(E)-[(13S)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

What is the SMILES notation for N-[2-[2-[2-[[2-[(E)-[(13S)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The canonical SMILES for N-[2-[2-[2-[[2-[(E)-[(13S)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is CC1CC2CC(C1)CC(C)(c1cc3c(cc1O)CCC1C3CC[C@]3(C)/C(=N/OCC(=O)NCCOCCOCCNC(=O)CCCCC4SCC5NC(=O)NC54)CCC13)C2.

What is the InChIKey of N-[2-[2-[2-[[2-[(E)-[(13S)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is UNWIRTWAQKVLBW-HYWXFGKBSA-N. The full InChI is InChI=1S/C47H71N5O7S/c1-29-20-30-22-31(21-29)26-46(2,25-30)37-24-35-32(23-39(37)53)8-9-34-33(35)12-13-47(3)36(34)10-11-41(47)52-59-27-43(55)49-15-17-58-19-18-57-16-14-48-42(54)7-5-4-6-40-44-38(28-60-40)50-45(56)51-44/h23-24,29-31,33-34,36,38,40,44,53H,4-22,25-28H2,1-3H3,(H,48,54)(H,49,55)(H2,50,51,56)/b52-41+/t29?,30?,31?,33?,34?,36?,38?,40?,44?,46?,47-/m0/s1.

What are the key properties of N-[2-[2-[2-[[2-[(E)-[(13S)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

N-[2-[2-[2-[[2-[(E)-[(13S)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 850.18 g/mol, XLogP of 6.72, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[2-[(E)-[(13S)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 143475298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).