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

C44H52N8O10S — CID 71609401

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

methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aS,6aS)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate (PubChem CID 71609401) has the molecular formula C44H52N8O10S and a molecular weight of 885.01 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aS,6aS)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aS,6aS)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 71609401
• Molecular Formula: C44H52N8O10S
• Molecular Weight: 885.01 g/mol
• Exact Mass: 884.35
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aS,6aS)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)-c3ccc(-c5cnc([C@@H]6C[C@@H]7CCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)O)[nH]5)cc3S4(=O)=O)[nH]2)C[C@@H]2CCC[C@@H]21)[C@@H](C)O
• InChI: InChI=1S/C44H52N8O10S/c1-21(53)37(49-43(57)61-3)41(55)51-31-9-5-7-25(31)16-33(51)39-45-19-29(47-39)23-12-14-35-28(15-23)27-13-11-24(18-36(27)63(35,59)60)30-20-46-40(48-30)34-17-26-8-6-10-32(26)52(34)42(56)38(22(2)54)50-44(58)62-4/h11-15,18-22,25-26,31-34,37-38,53-54H,5-10,16-17H2,1-4H3,(H,45,47)(H,46,48)(H,49,57)(H,50,58)/t21-,22-,25+,26+,31+,32+,33+,34+,37+,38+/m1/s1
• InChIKey: SVAOYRYCNNLDJE-ALJNJOBVSA-N
• XLogP: 4.38
• TPSA: 249.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.01
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	6
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,3aS,6aS)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aS,6aS)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate (CID 71609401) is methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aS,6aS)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aS,6aS)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)-c3ccc(-c5cnc([C@@H]6C[C@@H]7CCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)O)[nH]5)cc3S4(=O)=O)[nH]2)C[C@@H]2CCC[C@@H]21)[C@@H](C)O.

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

The InChIKey is SVAOYRYCNNLDJE-ALJNJOBVSA-N. The full InChI is InChI=1S/C44H52N8O10S/c1-21(53)37(49-43(57)61-3)41(55)51-31-9-5-7-25(31)16-33(51)39-45-19-29(47-39)23-12-14-35-28(15-23)27-13-11-24(18-36(27)63(35,59)60)30-20-46-40(48-30)34-17-26-8-6-10-32(26)52(34)42(56)38(22(2)54)50-44(58)62-4/h11-15,18-22,25-26,31-34,37-38,53-54H,5-10,16-17H2,1-4H3,(H,45,47)(H,46,48)(H,49,57)(H,50,58)/t21-,22-,25+,26+,31+,32+,33+,34+,37+,38+/m1/s1.

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

methyl N-[(2S,3R)-1-[(2S,3aS,6aS)-2-[5-[7-[2-[(2S,3aS,6aS)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate has a molecular weight of 885.01 g/mol, XLogP of 4.38, 10 rotatable bonds, 6 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,3aS,6aS)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]-5,5-dioxodibenzothiophen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71609401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).