methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(2-carbamoyloxy-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H58N10O6S — CID 118876204

About methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(2-carbamoyloxy-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(2-carbamoyloxy-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 118876204) has the molecular formula C46H58N10O6S and a molecular weight of 879.10 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(2-carbamoyloxy-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(2-carbamoyloxy-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 118876204
• Molecular Formula: C46H58N10O6S
• Molecular Weight: 879.10 g/mol
• Exact Mass: 878.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(2-carbamoyloxy-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)C(OC(N)=O)C(C)C)[nH]c5c4)N3c3nc4c(s3)CCCC4)cc2[nH]1)C(C)C
• InChI: InChI=1S/C46H58N10O6S/c1-24(2)38(53-46(60)61-5)42(57)54-20-8-11-35(54)40-48-28-16-14-26(22-31(28)50-40)33-18-19-34(56(33)45-52-30-10-6-7-13-37(30)63-45)27-15-17-29-32(23-27)51-41(49-29)36-12-9-21-55(36)43(58)39(25(3)4)62-44(47)59/h14-17,22-25,33-36,38-39H,6-13,18-21H2,1-5H3,(H2,47,59)(H,48,50)(H,49,51)(H,53,60)/t33-,34-,35+,36+,38+,39?/m1/s1
• InChIKey: PSJKYJMPRGIMEA-PGHIMURDSA-N
• XLogP: 7.68
• TPSA: 204.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.10
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(2-carbamoyloxy-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(2-carbamoyloxy-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 118876204) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(2-carbamoyloxy-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(2-carbamoyloxy-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(2-carbamoyloxy-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)C(OC(N)=O)C(C)C)[nH]c5c4)N3c3nc4c(s3)CCCC4)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(2-carbamoyloxy-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PSJKYJMPRGIMEA-PGHIMURDSA-N. The full InChI is InChI=1S/C46H58N10O6S/c1-24(2)38(53-46(60)61-5)42(57)54-20-8-11-35(54)40-48-28-16-14-26(22-31(28)50-40)33-18-19-34(56(33)45-52-30-10-6-7-13-37(30)63-45)27-15-17-29-32(23-27)51-41(49-29)36-12-9-21-55(36)43(58)39(25(3)4)62-44(47)59/h14-17,22-25,33-36,38-39H,6-13,18-21H2,1-5H3,(H2,47,59)(H,48,50)(H,49,51)(H,53,60)/t33-,34-,35+,36+,38+,39?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(2-carbamoyloxy-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(2-carbamoyloxy-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 879.10 g/mol, XLogP of 7.68, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(2-carbamoyloxy-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118876204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).