N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(6-hydroxyhexylamino)-1-oxopropan-2-yl]-5-[3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanamide

C61H70N4O9S — CID 101040392

IUPACN-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(6-hydroxyhexylamino)-1-oxopropan-2-yl]-5-[3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanamide
SMILESCOc1ccc(C(OCC(NC(=O)CCCCC2SCC3C2NC(=O)N3C(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(=O)NCCCCCCO)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C61H70N4O9S/c1-70-49-31-23-44(24-32-49)60(43-17-9-7-10-18-43,45-25-33-50(71-2)34-26-45)65-54-42-75-55(57(54)64-59(65)69)21-13-14-22-56(67)63-53(58(68)62-39-15-5-6-16-40-66)41-74-61(46-19-11-8-12-20-46,47-27-35-51(72-3)36-28-47)48-29-37-52(73-4)38-30-48/h7-12,17-20,23-38,53-55,57,66H,5-6,13-16,21-22,39-42H2,1-4H3,(H,62,68)(H,63,67)(H,64,69)
InChIKeySHFRGPMISLFHJY-UHFFFAOYSA-N
MW1035.32 g/mol
LogP9.61
Rot. Bonds27

About N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(6-hydroxyhexylamino)-1-oxopropan-2-yl]-5-[3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanamide

N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(6-hydroxyhexylamino)-1-oxopropan-2-yl]-5-[3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanamide (PubChem CID 101040392) has the molecular formula C61H70N4O9S and a molecular weight of 1035.32 g/mol. Its IUPAC name is N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(6-hydroxyhexylamino)-1-oxopropan-2-yl]-5-[3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanamide.

Molecular Properties

Compound NameN-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(6-hydroxyhexylamino)-1-oxopropan-2-yl]-5-[3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanamide
PubChem CID101040392
Molecular FormulaC61H70N4O9S
Molecular Weight1035.32 g/mol
Exact Mass1034.49
IUPAC NameN-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(6-hydroxyhexylamino)-1-oxopropan-2-yl]-5-[3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanamide
SMILESCOc1ccc(C(OCC(NC(=O)CCCCC2SCC3C2NC(=O)N3C(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(=O)NCCCCCCO)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C61H70N4O9S/c1-70-49-31-23-44(24-32-49)60(43-17-9-7-10-18-43,45-25-33-50(71-2)34-26-45)65-54-42-75-55(57(54)64-59(65)69)21-13-14-22-56(67)63-53(58(68)62-39-15-5-6-16-40-66)41-74-61(46-19-11-8-12-20-46,47-27-35-51(72-3)36-28-47)48-29-37-52(73-4)38-30-48/h7-12,17-20,23-38,53-55,57,66H,5-6,13-16,21-22,39-42H2,1-4H3,(H,62,68)(H,63,67)(H,64,69)
InChIKeySHFRGPMISLFHJY-UHFFFAOYSA-N
XLogP9.61
TPSA156.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.32
LogP ≤ 59.61
H-Bond Donors ≤ 54
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(6-hydroxyhexylamino)-1-oxopropan-2-yl]-5-[3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanamide with MolForge

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Related Compounds

5-[(3aS,6R,6aR)-3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid
CID 171991618
5-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-N-[2-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypropan-2-yl]amino]-2-oxoethyl]pentanamide
CID 59582429
6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide
CID 68809639
N-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]-9-hydroxy-4-oxononanamide
CID 158860179
[4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium
CID 177234383
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]hexyl]pentanamide
CID 54131148
[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[5-(dithiolan-3-yl)pentanoylamino]hexyl] 4-oxohexanoate
CID 90168126
N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide
CID 172990068
methyl 6-[[2-[6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-(methylamino)hexanoyl]amino]hexanoate
CID 58697300
N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(hex-5-ynoylamino)-6-oxohexyl]hex-5-ynamide
CID 118248995
N-[(2S)-1-[2-[2-[2-[5-[(3aR,6S,6aS)-3-amino-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-6-amino-1-oxohexan-2-yl]-4-benzoylbenzamide
CID 122695805
N-(6-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(6-hydroxyhexylamino)-1-oxopropan-2-yl]-5-[3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanamide?
The IUPAC name of N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(6-hydroxyhexylamino)-1-oxopropan-2-yl]-5-[3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanamide (CID 101040392) is N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(6-hydroxyhexylamino)-1-oxopropan-2-yl]-5-[3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanamide.
What is the SMILES notation for N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(6-hydroxyhexylamino)-1-oxopropan-2-yl]-5-[3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanamide?
The canonical SMILES for N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(6-hydroxyhexylamino)-1-oxopropan-2-yl]-5-[3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanamide is COc1ccc(C(OCC(NC(=O)CCCCC2SCC3C2NC(=O)N3C(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(=O)NCCCCCCO)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(6-hydroxyhexylamino)-1-oxopropan-2-yl]-5-[3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanamide?
The InChIKey is SHFRGPMISLFHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H70N4O9S/c1-70-49-31-23-44(24-32-49)60(43-17-9-7-10-18-43,45-25-33-50(71-2)34-26-45)65-54-42-75-55(57(54)64-59(65)69)21-13-14-22-56(67)63-53(58(68)62-39-15-5-6-16-40-66)41-74-61(46-19-11-8-12-20-46,47-27-35-51(72-3)36-28-47)48-29-37-52(73-4)38-30-48/h7-12,17-20,23-38,53-55,57,66H,5-6,13-16,21-22,39-42H2,1-4H3,(H,62,68)(H,63,67)(H,64,69).
What are the key properties of N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(6-hydroxyhexylamino)-1-oxopropan-2-yl]-5-[3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanamide?
N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(6-hydroxyhexylamino)-1-oxopropan-2-yl]-5-[3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanamide has a molecular weight of 1035.32 g/mol, XLogP of 9.61, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(6-hydroxyhexylamino)-1-oxopropan-2-yl]-5-[3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanamide is sourced from PubChem (CID 101040392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).