N-[2-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]benzamide

C118H205N11O62S — CID 135345567

About N-[2-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]benzamide

N-[2-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]benzamide (PubChem CID 135345567) has the molecular formula C118H205N11O62S and a molecular weight of 2802.02 g/mol. Its IUPAC name is N-[2-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]benzamide.

Molecular Properties

• Compound Name: N-[2-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]benzamide
• PubChem CID: 135345567
• Molecular Formula: C118H205N11O62S
• Molecular Weight: 2802.02 g/mol
• Exact Mass: 2800.29
• IUPAC Name: N-[2-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]benzamide
• SMILES: CC(=O)NC1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@H]3OC(CO)[C@H](O)C(O)C3O)C2O)C(CO)O[C@H]1OCCCNC(=O)CCOCCOCCOCCOCCNC(=O)COc1cc(OCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)C(O[C@H]4OC(CO)[C@H](O)C(O)C4O)C3O)C(O)C2NC(C)=O)cc(C(=O)NCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1
• InChI: InChI=1S/C118H205N11O62S/c1-73(136)126-93-99(148)107(188-116-105(154)109(97(146)81(66-132)184-116)190-114-103(152)101(150)95(144)79(64-130)182-114)83(68-134)186-112(93)178-19-5-12-119-87(139)9-21-158-27-33-164-39-42-168-37-31-162-25-17-123-90(142)70-180-76-61-75(111(156)125-15-14-121-89(141)11-23-160-29-35-166-41-45-170-47-49-172-51-53-174-55-57-176-59-60-177-58-56-175-54-52-173-50-48-171-46-44-167-36-30-161-24-16-122-86(138)8-4-3-7-85-92-78(72-192-85)128-118(157)129-92)62-77(63-76)181-71-91(143)124-18-26-163-32-38-169-43-40-165-34-28-159-22-10-88(140)120-13-6-20-179-113-94(127-74(2)137)100(149)108(84(69-135)187-113)189-117-106(155)110(98(147)82(67-133)185-117)191-115-104(153)102(151)96(145)80(65-131)183-115/h61-63,78-85,92-110,112-117,130-135,144-155H,3-60,64-72H2,1-2H3,(H,119,139)(H,120,140)(H,121,141)(H,122,138)(H,123,142)(H,124,143)(H,125,156)(H,126,136)(H,127,137)(H2,128,129,157)/t78-,79?,80?,81?,82?,83?,84?,85-,92-,93?,94?,95-,96-,97-,98-,99?,100?,101?,102?,103?,104?,105?,106?,107+,108+,109?,110?,112+,113+,114+,115+,116-,117-/m0/s1
• InChIKey: YAYUWXQBNPRFEY-WJSJUBGQSA-N
• XLogP: -14.90
• TPSA: 980.99 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 63
• Rotatable Bonds: 110
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2802.02
LogP ≤ 5	-14.90
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	63

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]benzamide?

The IUPAC name of N-[2-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]benzamide (CID 135345567) is N-[2-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]benzamide.

What is the SMILES notation for N-[2-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]benzamide?

The canonical SMILES for N-[2-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]benzamide is CC(=O)NC1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@H]3OC(CO)[C@H](O)C(O)C3O)C2O)C(CO)O[C@H]1OCCCNC(=O)CCOCCOCCOCCOCCNC(=O)COc1cc(OCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)C(O[C@H]4OC(CO)[C@H](O)C(O)C4O)C3O)C(O)C2NC(C)=O)cc(C(=O)NCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1.

What is the InChIKey of N-[2-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]benzamide?

The InChIKey is YAYUWXQBNPRFEY-WJSJUBGQSA-N. The full InChI is InChI=1S/C118H205N11O62S/c1-73(136)126-93-99(148)107(188-116-105(154)109(97(146)81(66-132)184-116)190-114-103(152)101(150)95(144)79(64-130)182-114)83(68-134)186-112(93)178-19-5-12-119-87(139)9-21-158-27-33-164-39-42-168-37-31-162-25-17-123-90(142)70-180-76-61-75(111(156)125-15-14-121-89(141)11-23-160-29-35-166-41-45-170-47-49-172-51-53-174-55-57-176-59-60-177-58-56-175-54-52-173-50-48-171-46-44-167-36-30-161-24-16-122-86(138)8-4-3-7-85-92-78(72-192-85)128-118(157)129-92)62-77(63-76)181-71-91(143)124-18-26-163-32-38-169-43-40-165-34-28-159-22-10-88(140)120-13-6-20-179-113-94(127-74(2)137)100(149)108(84(69-135)187-113)189-117-106(155)110(98(147)82(67-133)185-117)191-115-104(153)102(151)96(145)80(65-131)183-115/h61-63,78-85,92-110,112-117,130-135,144-155H,3-60,64-72H2,1-2H3,(H,119,139)(H,120,140)(H,121,141)(H,122,138)(H,123,142)(H,124,143)(H,125,156)(H,126,136)(H,127,137)(H2,128,129,157)/t78-,79?,80?,81?,82?,83?,84?,85-,92-,93?,94?,95-,96-,97-,98-,99?,100?,101?,102?,103?,104?,105?,106?,107+,108+,109?,110?,112+,113+,114+,115+,116-,117-/m0/s1.

What are the key properties of N-[2-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]benzamide?

N-[2-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]benzamide has a molecular weight of 2802.02 g/mol, XLogP of -14.90, 110 rotatable bonds, 29 hydrogen bond donors, and 63 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-3,5-bis[2-[2-[2-[2-[2-[3-[3-[(2R,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]benzamide is sourced from PubChem (CID 135345567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).