methyl N-[(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]carbamate

C50H57F3N10O6S — CID 59616909

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

About methyl N-[(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]carbamate

methyl N-[(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]carbamate (PubChem CID 59616909) has the molecular formula C50H57F3N10O6S and a molecular weight of 983.13 g/mol. Its IUPAC name is methyl N-[(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]carbamate.

Molecular Properties

Compound Namemethyl N-[(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]carbamate
PubChem CID59616909
Molecular FormulaC50H57F3N10O6S
Molecular Weight983.13 g/mol
Exact Mass982.41
IUPAC Namemethyl N-[(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]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(C(F)(F)F)cc4)s3)cc2[nH]1)C(C)C
InChIInChI=1S/C50H57F3N10O6S/c1-26(2)41(59-48(66)68-5)46(64)61-21-7-9-38(61)43-55-32-17-13-29(23-34(32)57-43)36-19-20-37(63(36)40-25-54-45(70-40)28-11-15-31(16-12-28)50(51,52)53)30-14-18-33-35(24-30)58-44(56-33)39-10-8-22-62(39)47(65)42(27(3)4)60-49(67)69-6/h11-18,23-27,36-39,41-42H,7-10,19-22H2,1-6H3,(H,55,57)(H,56,58)(H,59,66)(H,60,67)/t36-,37-,38+,39+,41+,42+/m1/s1
InChIKeyVXEMYQIDMQHWAQ-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 methyl N-[(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]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-[(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]carbamate?
The IUPAC name of methyl N-[(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]carbamate (CID 59616909) is methyl N-[(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]carbamate.
What is the SMILES notation for methyl N-[(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]carbamate?
The canonical SMILES for methyl N-[(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]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(C(F)(F)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-[(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]carbamate?
The InChIKey is VXEMYQIDMQHWAQ-JIGBSDAESA-N. The full InChI is InChI=1S/C50H57F3N10O6S/c1-26(2)41(59-48(66)68-5)46(64)61-21-7-9-38(61)43-55-32-17-13-29(23-34(32)57-43)36-19-20-37(63(36)40-25-54-45(70-40)28-11-15-31(16-12-28)50(51,52)53)30-14-18-33-35(24-30)58-44(56-33)39-10-8-22-62(39)47(65)42(27(3)4)60-49(67)69-6/h11-18,23-27,36-39,41-42H,7-10,19-22H2,1-6H3,(H,55,57)(H,56,58)(H,59,66)(H,60,67)/t36-,37-,38+,39+,41+,42+/m1/s1.
What are the key properties of methyl N-[(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]carbamate?
methyl N-[(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]carbamate 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 methyl N-[(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]carbamate is sourced from PubChem (CID 59616909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).