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

C50H57F3N10O6S — CID 87319651

IUPAC[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate
SMILESCNC(=O)O[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(C(F)(F)F)cc4)s3)cc2[nH]1)C(C)C
InChIInChI=1S/C50H57F3N10O6S/c1-26(2)41(60-49(67)68-6)46(64)61-21-7-9-38(61)43-56-32-17-13-29(23-34(32)58-43)36-19-20-37(63(36)40-25-55-45(70-40)28-11-15-31(16-12-28)50(51,52)53)30-14-18-33-35(24-30)59-44(57-33)39-10-8-22-62(39)47(65)42(27(3)4)69-48(66)54-5/h11-18,23-27,36-39,41-42H,7-10,19-22H2,1-6H3,(H,54,66)(H,56,58)(H,57,59)(H,60,67)/t36-,37-,38+,39+,41+,42+/m1/s1
InChIKeyVKKXZRKUGZLLGG-JIGBSDAESA-N
MW983.13 g/mol
LogP9.75
Rot. Bonds12

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

[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate (PubChem CID 87319651) has the molecular formula C50H57F3N10O6S and a molecular weight of 983.13 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate
PubChem CID87319651
Molecular FormulaC50H57F3N10O6S
Molecular Weight983.13 g/mol
Exact Mass982.41
IUPAC Name[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate
SMILESCNC(=O)O[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(C(F)(F)F)cc4)s3)cc2[nH]1)C(C)C
InChIInChI=1S/C50H57F3N10O6S/c1-26(2)41(60-49(67)68-6)46(64)61-21-7-9-38(61)43-56-32-17-13-29(23-34(32)58-43)36-19-20-37(63(36)40-25-55-45(70-40)28-11-15-31(16-12-28)50(51,52)53)30-14-18-33-35(24-30)59-44(57-33)39-10-8-22-62(39)47(65)42(27(3)4)69-48(66)54-5/h11-18,23-27,36-39,41-42H,7-10,19-22H2,1-6H3,(H,54,66)(H,56,58)(H,57,59)(H,60,67)/t36-,37-,38+,39+,41+,42+/m1/s1
InChIKeyVKKXZRKUGZLLGG-JIGBSDAESA-N
XLogP9.75
TPSA190.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.13
LogP ≤ 59.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate?
The IUPAC name of [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate (CID 87319651) is [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate.
What is the SMILES notation for [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate?
The canonical SMILES for [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate is CNC(=O)O[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(C(F)(F)F)cc4)s3)cc2[nH]1)C(C)C.
What is the InChIKey of [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate?
The InChIKey is VKKXZRKUGZLLGG-JIGBSDAESA-N. The full InChI is InChI=1S/C50H57F3N10O6S/c1-26(2)41(60-49(67)68-6)46(64)61-21-7-9-38(61)43-56-32-17-13-29(23-34(32)58-43)36-19-20-37(63(36)40-25-55-45(70-40)28-11-15-31(16-12-28)50(51,52)53)30-14-18-33-35(24-30)59-44(57-33)39-10-8-22-62(39)47(65)42(27(3)4)69-48(66)54-5/h11-18,23-27,36-39,41-42H,7-10,19-22H2,1-6H3,(H,54,66)(H,56,58)(H,57,59)(H,60,67)/t36-,37-,38+,39+,41+,42+/m1/s1.
What are the key properties of [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate?
[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate has a molecular weight of 983.13 g/mol, XLogP of 9.75, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate is sourced from PubChem (CID 87319651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).