methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aR,6aR)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-3-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C46H56N8O10S — CID 90227706

About methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aR,6aR)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-3-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aR,6aR)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-3-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 90227706) has the molecular formula C46H56N8O10S and a molecular weight of 913.07 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aR,6aR)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-3-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aR,6aR)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-3-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 90227706
• Molecular Formula: C46H56N8O10S
• Molecular Weight: 913.07 g/mol
• Exact Mass: 912.38
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aR,6aR)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-3-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2CCC[C@@H]2C[C@H]1c1ncc(-c2ccc3c(c2)S(=O)(=O)c2cc(-c4cnc([C@@H]5C[C@@H]6CCC[C@@H]6N5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]4)ccc2-3)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C46H56N8O10S/c1-23(61-3)39(51-45(57)63-5)43(55)53-33-11-7-9-27(33)17-35(53)41-47-21-31(49-41)25-13-15-29-30-16-14-26(20-38(30)65(59,60)37(29)19-25)32-22-48-42(50-32)36-18-28-10-8-12-34(28)54(36)44(56)40(24(2)62-4)52-46(58)64-6/h13-16,19-24,27-28,33-36,39-40H,7-12,17-18H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t23-,24-,27-,28+,33-,34+,35+,36+,39+,40+/m1/s1
• InChIKey: WPYDPKBUDYKIHW-SBQFEJJLSA-N
• XLogP: 5.68
• TPSA: 227.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.07
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aR,6aR)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-3-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aR,6aR)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-3-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 90227706) is methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aR,6aR)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-3-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aR,6aR)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-3-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aR,6aR)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-3-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2CCC[C@@H]2C[C@H]1c1ncc(-c2ccc3c(c2)S(=O)(=O)c2cc(-c4cnc([C@@H]5C[C@@H]6CCC[C@@H]6N5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]4)ccc2-3)[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aR,6aR)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-3-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is WPYDPKBUDYKIHW-SBQFEJJLSA-N. The full InChI is InChI=1S/C46H56N8O10S/c1-23(61-3)39(51-45(57)63-5)43(55)53-33-11-7-9-27(33)17-35(53)41-47-21-31(49-41)25-13-15-29-30-16-14-26(20-38(30)65(59,60)37(29)19-25)32-22-48-42(50-32)36-18-28-10-8-12-34(28)54(36)44(56)40(24(2)62-4)52-46(58)64-6/h13-16,19-24,27-28,33-36,39-40H,7-12,17-18H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t23-,24-,27-,28+,33-,34+,35+,36+,39+,40+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aR,6aR)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-3-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aR,6aR)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-3-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 913.07 g/mol, XLogP of 5.68, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aR,6aR)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-3-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90227706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).