methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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

C50H64FN9O7 — CID 59617054

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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)N3c3ccc(OC(C)(C)C)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C50H64FN9O7/c1-27(2)42(56-48(63)65-8)46(61)58-22-10-12-39(58)44-52-33-17-14-29(24-35(33)54-44)37-19-20-38(60(37)31-16-21-41(32(51)26-31)67-50(5,6)7)30-15-18-34-36(25-30)55-45(53-34)40-13-11-23-59(40)47(62)43(28(3)4)57-49(64)66-9/h14-18,21,24-28,37-40,42-43H,10-13,19-20,22-23H2,1-9H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t37-,38-,39+,40+,42+,43+/m1/s1
InChIKeyWKUWEDNMEXNLHR-NIPXOFGRSA-N
MW922.12 g/mol
LogP8.93
Rot. Bonds12

About methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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 59617054) has the molecular formula C50H64FN9O7 and a molecular weight of 922.12 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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 CID59617054
Molecular FormulaC50H64FN9O7
Molecular Weight922.12 g/mol
Exact Mass921.49
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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)N3c3ccc(OC(C)(C)C)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C50H64FN9O7/c1-27(2)42(56-48(63)65-8)46(61)58-22-10-12-39(58)44-52-33-17-14-29(24-35(33)54-44)37-19-20-38(60(37)31-16-21-41(32(51)26-31)67-50(5,6)7)30-15-18-34-36(25-30)55-45(53-34)40-13-11-23-59(40)47(62)43(28(3)4)57-49(64)66-9/h14-18,21,24-28,37-40,42-43H,10-13,19-20,22-23H2,1-9H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t37-,38-,39+,40+,42+,43+/m1/s1
InChIKeyWKUWEDNMEXNLHR-NIPXOFGRSA-N
XLogP8.93
TPSA187.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.12
LogP ≤ 58.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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 59617054) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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)N3c3ccc(OC(C)(C)C)c(F)c3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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 WKUWEDNMEXNLHR-NIPXOFGRSA-N. The full InChI is InChI=1S/C50H64FN9O7/c1-27(2)42(56-48(63)65-8)46(61)58-22-10-12-39(58)44-52-33-17-14-29(24-35(33)54-44)37-19-20-38(60(37)31-16-21-41(32(51)26-31)67-50(5,6)7)30-15-18-34-36(25-30)55-45(53-34)40-13-11-23-59(40)47(62)43(28(3)4)57-49(64)66-9/h14-18,21,24-28,37-40,42-43H,10-13,19-20,22-23H2,1-9H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t37-,38-,39+,40+,42+,43+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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 922.12 g/mol, XLogP of 8.93, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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 59617054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).