N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-3,5-bis[3,5-bis[2-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzamide

C131H202N12O75S — CID 140919002

About N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-3,5-bis[3,5-bis[2-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzamide

N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-3,5-bis[3,5-bis[2-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzamide (PubChem CID 140919002) has the molecular formula C131H202N12O75S and a molecular weight of 3177.13 g/mol. Its IUPAC name is N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-3,5-bis[3,5-bis[2-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-3,5-bis[3,5-bis[2-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzamide
• PubChem CID: 140919002
• Molecular Formula: C131H202N12O75S
• Molecular Weight: 3177.13 g/mol
• Exact Mass: 3175.21
• IUPAC Name: N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-3,5-bis[3,5-bis[2-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzamide
• SMILES: CC(=O)N[C@H]1[C@H](OCCCNC(=O)COc2cc(OCC(=O)NCCCO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)cc(-c3cc(C(=O)NCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc(-c4cc(OCC(=O)NCCCO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)cc(OCC(=O)NCCCO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)c4)c3)c2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C2O)[C@@H]1O
• InChI: InChI=1S/C131H202N12O75S/c1-49(156)138-82-94(173)110(211-127-106(185)114(90(169)67(36-148)203-127)215-123-102(181)98(177)86(165)63(32-144)199-123)71(40-152)207-119(82)191-19-7-13-132-77(161)44-195-58-26-55(27-59(30-58)196-45-78(162)133-14-8-20-192-120-83(139-50(2)157)95(174)111(72(41-153)208-120)212-128-107(186)115(91(170)68(37-149)204-128)216-124-103(182)99(178)87(166)64(33-145)200-124)53-23-54(25-57(24-53)118(189)137-18-17-136-76(160)12-6-5-11-75-81-62(48-219-75)142-131(190)143-81)56-28-60(197-46-79(163)134-15-9-21-193-121-84(140-51(3)158)96(175)112(73(42-154)209-121)213-129-108(187)116(92(171)69(38-150)205-129)217-125-104(183)100(179)88(167)65(34-146)201-125)31-61(29-56)198-47-80(164)135-16-10-22-194-122-85(141-52(4)159)97(176)113(74(43-155)210-122)214-130-109(188)117(93(172)70(39-151)206-130)218-126-105(184)101(180)89(168)66(35-147)202-126/h23-31,62-75,81-117,119-130,144-155,165-188H,5-22,32-48H2,1-4H3,(H,132,161)(H,133,162)(H,134,163)(H,135,164)(H,136,160)(H,137,189)(H,138,156)(H,139,157)(H,140,158)(H,141,159)(H2,142,143,190)/t62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,81-,82+,83+,84+,85+,86-,87-,88-,89-,90-,91-,92-,93-,94+,95+,96+,97+,98-,99-,100-,101-,102+,103+,104+,105+,106+,107+,108+,109?,110+,111+,112+,113+,114-,115-,116-,117-,119+,120+,121+,122+,123+,124+,125+,126+,127-,128-,129-,130-/m0/s1
• InChIKey: WJESFIFSUPYYCF-MXGCKXPPSA-N
• XLogP: -25.43
• TPSA: 1318.85 Ų
• H-Bond Donors: 48
• H-Bond Acceptors: 76
• Rotatable Bonds: 75
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3177.13
LogP ≤ 5	-25.43
H-Bond Donors ≤ 5	48
H-Bond Acceptors ≤ 10	76

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-3,5-bis[3,5-bis[2-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzamide?

The IUPAC name of N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-3,5-bis[3,5-bis[2-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzamide (CID 140919002) is N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-3,5-bis[3,5-bis[2-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzamide.

What is the SMILES notation for N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-3,5-bis[3,5-bis[2-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzamide?

The canonical SMILES for N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-3,5-bis[3,5-bis[2-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzamide is CC(=O)N[C@H]1[C@H](OCCCNC(=O)COc2cc(OCC(=O)NCCCO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)cc(-c3cc(C(=O)NCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc(-c4cc(OCC(=O)NCCCO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)cc(OCC(=O)NCCCO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)c4)c3)c2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C2O)[C@@H]1O.

What is the InChIKey of N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-3,5-bis[3,5-bis[2-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzamide?

The InChIKey is WJESFIFSUPYYCF-MXGCKXPPSA-N. The full InChI is InChI=1S/C131H202N12O75S/c1-49(156)138-82-94(173)110(211-127-106(185)114(90(169)67(36-148)203-127)215-123-102(181)98(177)86(165)63(32-144)199-123)71(40-152)207-119(82)191-19-7-13-132-77(161)44-195-58-26-55(27-59(30-58)196-45-78(162)133-14-8-20-192-120-83(139-50(2)157)95(174)111(72(41-153)208-120)212-128-107(186)115(91(170)68(37-149)204-128)216-124-103(182)99(178)87(166)64(33-145)200-124)53-23-54(25-57(24-53)118(189)137-18-17-136-76(160)12-6-5-11-75-81-62(48-219-75)142-131(190)143-81)56-28-60(197-46-79(163)134-15-9-21-193-121-84(140-51(3)158)96(175)112(73(42-154)209-121)213-129-108(187)116(92(171)69(38-150)205-129)217-125-104(183)100(179)88(167)65(34-146)201-125)31-61(29-56)198-47-80(164)135-16-10-22-194-122-85(141-52(4)159)97(176)113(74(43-155)210-122)214-130-109(188)117(93(172)70(39-151)206-130)218-126-105(184)101(180)89(168)66(35-147)202-126/h23-31,62-75,81-117,119-130,144-155,165-188H,5-22,32-48H2,1-4H3,(H,132,161)(H,133,162)(H,134,163)(H,135,164)(H,136,160)(H,137,189)(H,138,156)(H,139,157)(H,140,158)(H,141,159)(H2,142,143,190)/t62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,81-,82+,83+,84+,85+,86-,87-,88-,89-,90-,91-,92-,93-,94+,95+,96+,97+,98-,99-,100-,101-,102+,103+,104+,105+,106+,107+,108+,109?,110+,111+,112+,113+,114-,115-,116-,117-,119+,120+,121+,122+,123+,124+,125+,126+,127-,128-,129-,130-/m0/s1.

What are the key properties of N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-3,5-bis[3,5-bis[2-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzamide?

N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-3,5-bis[3,5-bis[2-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzamide has a molecular weight of 3177.13 g/mol, XLogP of -25.43, 75 rotatable bonds, 48 hydrogen bond donors, and 76 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyl]-3,5-bis[3,5-bis[2-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzamide is sourced from PubChem (CID 140919002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).