methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C49H57FN10O6S — CID 59617083

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-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@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3cnc(-c4ccc(F)cc4)s3)cc2[nH]1)C(C)C
InChIInChI=1S/C49H57FN10O6S/c1-26(2)41(56-48(63)65-5)46(61)58-21-7-9-38(58)43-52-32-17-13-29(23-34(32)54-43)36-19-20-37(60(36)40-25-51-45(67-40)28-11-15-31(50)16-12-28)30-14-18-33-35(24-30)55-44(53-33)39-10-8-22-59(39)47(62)42(27(3)4)57-49(64)66-6/h11-18,23-27,36-39,41-42H,7-10,19-22H2,1-6H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t36-,37-,38+,39+,41+,42+/m1/s1
InChIKeyPJKHJIDFVWTVRL-JIGBSDAESA-N
MW933.12 g/mol
LogP8.87
Rot. Bonds12

About methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-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)-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59617083) has the molecular formula C49H57FN10O6S and a molecular weight of 933.12 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-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)-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59617083
Molecular FormulaC49H57FN10O6S
Molecular Weight933.12 g/mol
Exact Mass932.42
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-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@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3cnc(-c4ccc(F)cc4)s3)cc2[nH]1)C(C)C
InChIInChI=1S/C49H57FN10O6S/c1-26(2)41(56-48(63)65-5)46(61)58-21-7-9-38(58)43-52-32-17-13-29(23-34(32)54-43)36-19-20-37(60(36)40-25-51-45(67-40)28-11-15-31(50)16-12-28)30-14-18-33-35(24-30)55-44(53-33)39-10-8-22-59(39)47(62)42(27(3)4)57-49(64)66-6/h11-18,23-27,36-39,41-42H,7-10,19-22H2,1-6H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t36-,37-,38+,39+,41+,42+/m1/s1
InChIKeyPJKHJIDFVWTVRL-JIGBSDAESA-N
XLogP8.87
TPSA190.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.12
LogP ≤ 58.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-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)-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-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)-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59617083) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-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)-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-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)-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-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@@H](NC(=O)OC)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)-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PJKHJIDFVWTVRL-JIGBSDAESA-N. The full InChI is InChI=1S/C49H57FN10O6S/c1-26(2)41(56-48(63)65-5)46(61)58-21-7-9-38(58)43-52-32-17-13-29(23-34(32)54-43)36-19-20-37(60(36)40-25-51-45(67-40)28-11-15-31(50)16-12-28)30-14-18-33-35(24-30)55-44(53-33)39-10-8-22-59(39)47(62)42(27(3)4)57-49(64)66-6/h11-18,23-27,36-39,41-42H,7-10,19-22H2,1-6H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t36-,37-,38+,39+,41+,42+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-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)-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 933.12 g/mol, XLogP of 8.87, 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)-1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59617083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).