methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-difluorophenyl]-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

C52H65F2N9O8 — CID 58032064

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-difluorophenyl]-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
SMILESCCC1(COc2c(F)cc(N3[C@@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)CC[C@@H]3c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2F)COC1
InChIInChI=1S/C52H65F2N9O8/c1-8-52(25-70-26-52)27-71-45-33(53)23-32(24-34(45)54)63-39(30-13-15-35-37(21-30)57-46(55-35)41-11-9-19-61(41)48(64)43(28(2)3)59-50(66)68-6)17-18-40(63)31-14-16-36-38(22-31)58-47(56-36)42-12-10-20-62(42)49(65)44(29(4)5)60-51(67)69-7/h13-16,21-24,28-29,39-44H,8-12,17-20,25-27H2,1-7H3,(H,55,57)(H,56,58)(H,59,66)(H,60,67)/t39-,40-,41+,42+,43+,44+/m1/s1
InChIKeyJBRGCFVHLDLVKW-CNGYLHDYSA-N
MW982.14 g/mol
LogP8.69
Rot. Bonds15

About methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-difluorophenyl]-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-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-difluorophenyl]-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 58032064) has the molecular formula C52H65F2N9O8 and a molecular weight of 982.14 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-difluorophenyl]-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-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-difluorophenyl]-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 CID58032064
Molecular FormulaC52H65F2N9O8
Molecular Weight982.14 g/mol
Exact Mass981.49
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-difluorophenyl]-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
SMILESCCC1(COc2c(F)cc(N3[C@@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)CC[C@@H]3c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2F)COC1
InChIInChI=1S/C52H65F2N9O8/c1-8-52(25-70-26-52)27-71-45-33(53)23-32(24-34(45)54)63-39(30-13-15-35-37(21-30)57-46(55-35)41-11-9-19-61(41)48(64)43(28(2)3)59-50(66)68-6)17-18-40(63)31-14-16-36-38(22-31)58-47(56-36)42-12-10-20-62(42)49(65)44(29(4)5)60-51(67)69-7/h13-16,21-24,28-29,39-44H,8-12,17-20,25-27H2,1-7H3,(H,55,57)(H,56,58)(H,59,66)(H,60,67)/t39-,40-,41+,42+,43+,44+/m1/s1
InChIKeyJBRGCFVHLDLVKW-CNGYLHDYSA-N
XLogP8.69
TPSA196.34 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.14
LogP ≤ 58.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-difluorophenyl]-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-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-difluorophenyl]-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-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-difluorophenyl]-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 58032064) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-difluorophenyl]-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-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-difluorophenyl]-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-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-difluorophenyl]-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 CCC1(COc2c(F)cc(N3[C@@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)CC[C@@H]3c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2F)COC1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-difluorophenyl]-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 JBRGCFVHLDLVKW-CNGYLHDYSA-N. The full InChI is InChI=1S/C52H65F2N9O8/c1-8-52(25-70-26-52)27-71-45-33(53)23-32(24-34(45)54)63-39(30-13-15-35-37(21-30)57-46(55-35)41-11-9-19-61(41)48(64)43(28(2)3)59-50(66)68-6)17-18-40(63)31-14-16-36-38(22-31)58-47(56-36)42-12-10-20-62(42)49(65)44(29(4)5)60-51(67)69-7/h13-16,21-24,28-29,39-44H,8-12,17-20,25-27H2,1-7H3,(H,55,57)(H,56,58)(H,59,66)(H,60,67)/t39-,40-,41+,42+,43+,44+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-difluorophenyl]-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-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-difluorophenyl]-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 982.14 g/mol, XLogP of 8.69, 15 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-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-difluorophenyl]-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 58032064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).