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-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H55FN10O6S — CID 118876213

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(2-carbamoyloxy-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=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)N3c3cnc(-c4ccc(F)cc4)s3)cc2[nH]1)C(C)C
InChIInChI=1S/C48H55FN10O6S/c1-25(2)40(56-48(63)64-5)45(60)57-20-6-8-37(57)42-52-31-16-12-28(22-33(31)54-42)35-18-19-36(59(35)39-24-51-44(66-39)27-10-14-30(49)15-11-27)29-13-17-32-34(23-29)55-43(53-32)38-9-7-21-58(38)46(61)41(26(3)4)65-47(50)62/h10-17,22-26,35-38,40-41H,6-9,18-21H2,1-5H3,(H2,50,62)(H,52,54)(H,53,55)(H,56,63)/t35-,36-,37+,38+,40+,41?/m1/s1
InChIKeyKBRNTJZRLYFLHR-IQDYDMNDSA-N
MW919.10 g/mol
LogP8.61
Rot. Bonds12

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-[2-(4-fluorophenyl)-1,3-thiazol-5-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-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 118876213) has the molecular formula C48H55FN10O6S and a molecular weight of 919.10 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-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(2-carbamoyloxy-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID118876213
Molecular FormulaC48H55FN10O6S
Molecular Weight919.10 g/mol
Exact Mass918.40
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-(2-carbamoyloxy-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=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)N3c3cnc(-c4ccc(F)cc4)s3)cc2[nH]1)C(C)C
InChIInChI=1S/C48H55FN10O6S/c1-25(2)40(56-48(63)64-5)45(60)57-20-6-8-37(57)42-52-31-16-12-28(22-33(31)54-42)35-18-19-36(59(35)39-24-51-44(66-39)27-10-14-30(49)15-11-27)29-13-17-32-34(23-29)55-43(53-32)38-9-7-21-58(38)46(61)41(26(3)4)65-47(50)62/h10-17,22-26,35-38,40-41H,6-9,18-21H2,1-5H3,(H2,50,62)(H,52,54)(H,53,55)(H,56,63)/t35-,36-,37+,38+,40+,41?/m1/s1
InChIKeyKBRNTJZRLYFLHR-IQDYDMNDSA-N
XLogP8.61
TPSA204.76 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.10
LogP ≤ 58.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 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-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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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-[2-(4-fluorophenyl)-1,3-thiazol-5-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-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 118876213) 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-[2-(4-fluorophenyl)-1,3-thiazol-5-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-[2-(4-fluorophenyl)-1,3-thiazol-5-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-[2-(4-fluorophenyl)-1,3-thiazol-5-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)N3c3cnc(-c4ccc(F)cc4)s3)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-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KBRNTJZRLYFLHR-IQDYDMNDSA-N. The full InChI is InChI=1S/C48H55FN10O6S/c1-25(2)40(56-48(63)64-5)45(60)57-20-6-8-37(57)42-52-31-16-12-28(22-33(31)54-42)35-18-19-36(59(35)39-24-51-44(66-39)27-10-14-30(49)15-11-27)29-13-17-32-34(23-29)55-43(53-32)38-9-7-21-58(38)46(61)41(26(3)4)65-47(50)62/h10-17,22-26,35-38,40-41H,6-9,18-21H2,1-5H3,(H2,50,62)(H,52,54)(H,53,55)(H,56,63)/t35-,36-,37+,38+,40+,41?/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-[2-(4-fluorophenyl)-1,3-thiazol-5-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-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 919.10 g/mol, XLogP of 8.61, 12 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-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118876213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).