methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C42H52FN7O8 — CID 141283233

IUPACmethyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC)C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(CN(Cc2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@H](CC)NC(=O)OC)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C42H52FN7O8/c1-5-33(46-39(55)57-3)35(51)49-23-7-21-41(49,37(44)53)29-13-9-27(10-14-29)25-48(32-19-17-31(43)18-20-32)26-28-11-15-30(16-12-28)42(38(45)54)22-8-24-50(42)36(52)34(6-2)47-40(56)58-4/h9-20,33-34H,5-8,21-26H2,1-4H3,(H2,44,53)(H2,45,54)(H,46,55)(H,47,56)/t33-,34-,41-,42-/m0/s1
InChIKeyOJEZGFQBQHAIQQ-FMWQYVROSA-N
MW801.92 g/mol
LogP3.91
Rot. Bonds15

About methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 141283233) has the molecular formula C42H52FN7O8 and a molecular weight of 801.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID141283233
Molecular FormulaC42H52FN7O8
Molecular Weight801.92 g/mol
Exact Mass801.39
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC)C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(CN(Cc2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@H](CC)NC(=O)OC)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C42H52FN7O8/c1-5-33(46-39(55)57-3)35(51)49-23-7-21-41(49,37(44)53)29-13-9-27(10-14-29)25-48(32-19-17-31(43)18-20-32)26-28-11-15-30(16-12-28)42(38(45)54)22-8-24-50(42)36(52)34(6-2)47-40(56)58-4/h9-20,33-34H,5-8,21-26H2,1-4H3,(H2,44,53)(H2,45,54)(H,46,55)(H,47,56)/t33-,34-,41-,42-/m0/s1
InChIKeyOJEZGFQBQHAIQQ-FMWQYVROSA-N
XLogP3.91
TPSA206.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500801.92
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-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-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 141283233) is methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC)C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(CN(Cc2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@H](CC)NC(=O)OC)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is OJEZGFQBQHAIQQ-FMWQYVROSA-N. The full InChI is InChI=1S/C42H52FN7O8/c1-5-33(46-39(55)57-3)35(51)49-23-7-21-41(49,37(44)53)29-13-9-27(10-14-29)25-48(32-19-17-31(43)18-20-32)26-28-11-15-30(16-12-28)42(38(45)54)22-8-24-50(42)36(52)34(6-2)47-40(56)58-4/h9-20,33-34H,5-8,21-26H2,1-4H3,(H2,44,53)(H2,45,54)(H,46,55)(H,47,56)/t33-,34-,41-,42-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 801.92 g/mol, XLogP of 3.91, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 141283233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).