ditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-1-[3-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]naphthalen-1-yl]propylamino]-4-amino-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]-3-oxopropyl]phenyl]propanedioate

C66H92N8O15S — CID 25155559

IUPACditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-1-[3-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]naphthalen-1-yl]propylamino]-4-amino-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]-3-oxopropyl]phenyl]propanedioate
SMILESCC(C)(C)OC(=O)C(=O)N[C@@H](Cc1ccc(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3c(OC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cccc23)CCCCC1
InChIInChI=1S/C66H92N8O15S/c1-63(2,3)87-58(81)53(59(82)88-64(4,5)6)42-31-29-40(30-32-42)37-45(70-57(80)60(83)89-65(7,8)9)56(79)74-66(33-15-11-16-34-66)61(84)71-46(38-50(67)75)55(78)69-36-20-22-41-21-18-24-44-43(41)23-19-25-48(44)86-52(77)28-12-10-17-35-68-51(76)27-14-13-26-49-54-47(39-90-49)72-62(85)73-54/h18-19,21,23-25,29-32,45-47,49,53-54H,10-17,20,22,26-28,33-39H2,1-9H3,(H2,67,75)(H,68,76)(H,69,78)(H,70,80)(H,71,84)(H,74,79)(H2,72,73,85)/t45-,46-,47-,49-,54-/m0/s1
InChIKeyYXKBLNUBLDFINO-IDEBNZMXSA-N
MW1269.57 g/mol
LogP6.21
Rot. Bonds29

About ditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-1-[3-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]naphthalen-1-yl]propylamino]-4-amino-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]-3-oxopropyl]phenyl]propanedioate

ditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-1-[3-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]naphthalen-1-yl]propylamino]-4-amino-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]-3-oxopropyl]phenyl]propanedioate (PubChem CID 25155559) has the molecular formula C66H92N8O15S and a molecular weight of 1269.57 g/mol. Its IUPAC name is ditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-1-[3-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]naphthalen-1-yl]propylamino]-4-amino-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]-3-oxopropyl]phenyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-1-[3-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]naphthalen-1-yl]propylamino]-4-amino-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]-3-oxopropyl]phenyl]propanedioate
PubChem CID25155559
Molecular FormulaC66H92N8O15S
Molecular Weight1269.57 g/mol
Exact Mass1268.64
IUPAC Nameditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-1-[3-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]naphthalen-1-yl]propylamino]-4-amino-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]-3-oxopropyl]phenyl]propanedioate
SMILESCC(C)(C)OC(=O)C(=O)N[C@@H](Cc1ccc(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3c(OC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cccc23)CCCCC1
InChIInChI=1S/C66H92N8O15S/c1-63(2,3)87-58(81)53(59(82)88-64(4,5)6)42-31-29-40(30-32-42)37-45(70-57(80)60(83)89-65(7,8)9)56(79)74-66(33-15-11-16-34-66)61(84)71-46(38-50(67)75)55(78)69-36-20-22-41-21-18-24-44-43(41)23-19-25-48(44)86-52(77)28-12-10-17-35-68-51(76)27-14-13-26-49-54-47(39-90-49)72-62(85)73-54/h18-19,21,23-25,29-32,45-47,49,53-54H,10-17,20,22,26-28,33-39H2,1-9H3,(H2,67,75)(H,68,76)(H,69,78)(H,70,80)(H,71,84)(H,74,79)(H2,72,73,85)/t45-,46-,47-,49-,54-/m0/s1
InChIKeyYXKBLNUBLDFINO-IDEBNZMXSA-N
XLogP6.21
TPSA334.92 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001269.57
LogP ≤ 56.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-1-[3-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]naphthalen-1-yl]propylamino]-4-amino-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]-3-oxopropyl]phenyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentyl]carbamate
CID 73196449
tert-butyl N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]carbamate
CID 11004741
methyl 12-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]dodecanoate
CID 10507245
tert-butyl N-[(2S,3R,5R)-5-benzyl-3-hydroxy-6-[[4-methyl-1-oxo-1-[[1-oxo-1-[5-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]pentylamino]-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 10285149
tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[6-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 102037503
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
tert-butyl N-[(2S)-1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 54238794
(2R)-6-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 124931395
tert-butyl N-[(2S,3R,5S)-6-[[(2S)-1-[[(2S)-1-[5-[6-[6-[6-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyldisulfanyl]propanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 135587675
tert-butyl N-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyl]carbamate
CID 45038395
(2,5-dihydroxypyrrol-1-yl) 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate
CID 90865614
(3S)-4-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
CID 23314963

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-1-[3-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]naphthalen-1-yl]propylamino]-4-amino-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]-3-oxopropyl]phenyl]propanedioate?
The IUPAC name of ditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-1-[3-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]naphthalen-1-yl]propylamino]-4-amino-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]-3-oxopropyl]phenyl]propanedioate (CID 25155559) is ditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-1-[3-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]naphthalen-1-yl]propylamino]-4-amino-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]-3-oxopropyl]phenyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-1-[3-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]naphthalen-1-yl]propylamino]-4-amino-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]-3-oxopropyl]phenyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-1-[3-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]naphthalen-1-yl]propylamino]-4-amino-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]-3-oxopropyl]phenyl]propanedioate is CC(C)(C)OC(=O)C(=O)N[C@@H](Cc1ccc(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3c(OC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cccc23)CCCCC1.
What is the InChIKey of ditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-1-[3-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]naphthalen-1-yl]propylamino]-4-amino-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]-3-oxopropyl]phenyl]propanedioate?
The InChIKey is YXKBLNUBLDFINO-IDEBNZMXSA-N. The full InChI is InChI=1S/C66H92N8O15S/c1-63(2,3)87-58(81)53(59(82)88-64(4,5)6)42-31-29-40(30-32-42)37-45(70-57(80)60(83)89-65(7,8)9)56(79)74-66(33-15-11-16-34-66)61(84)71-46(38-50(67)75)55(78)69-36-20-22-41-21-18-24-44-43(41)23-19-25-48(44)86-52(77)28-12-10-17-35-68-51(76)27-14-13-26-49-54-47(39-90-49)72-62(85)73-54/h18-19,21,23-25,29-32,45-47,49,53-54H,10-17,20,22,26-28,33-39H2,1-9H3,(H2,67,75)(H,68,76)(H,69,78)(H,70,80)(H,71,84)(H,74,79)(H2,72,73,85)/t45-,46-,47-,49-,54-/m0/s1.
What are the key properties of ditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-1-[3-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]naphthalen-1-yl]propylamino]-4-amino-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]-3-oxopropyl]phenyl]propanedioate?
ditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-1-[3-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]naphthalen-1-yl]propylamino]-4-amino-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]-3-oxopropyl]phenyl]propanedioate has a molecular weight of 1269.57 g/mol, XLogP of 6.21, 29 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-1-[3-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]naphthalen-1-yl]propylamino]-4-amino-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]-3-oxopropyl]phenyl]propanedioate is sourced from PubChem (CID 25155559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).