methyl N-[(1R)-2-[(2S)-2-[[3-fluoro-4-[2-fluoro-4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C42H42F2N6O8 — CID 118861738

IUPACmethyl N-[(1R)-2-[(2S)-2-[[3-fluoro-4-[2-fluoro-4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc2F)c(F)c1)c1ccccc1
InChIInChI=1S/C42H42F2N6O8/c1-57-41(55)47-35(25-11-5-3-6-12-25)39(53)49-21-9-15-33(49)37(51)45-27-17-19-29(31(43)23-27)30-20-18-28(24-32(30)44)46-38(52)34-16-10-22-50(34)40(54)36(48-42(56)58-2)26-13-7-4-8-14-26/h3-8,11-14,17-20,23-24,33-36H,9-10,15-16,21-22H2,1-2H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/t33-,34-,35+,36+/m0/s1
InChIKeyDLNOVEUNQKLEAR-CLLHQPRTSA-N
MW796.83 g/mol
LogP5.69
Rot. Bonds11

About methyl N-[(1R)-2-[(2S)-2-[[3-fluoro-4-[2-fluoro-4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[[3-fluoro-4-[2-fluoro-4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 118861738) has the molecular formula C42H42F2N6O8 and a molecular weight of 796.83 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[[3-fluoro-4-[2-fluoro-4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[[3-fluoro-4-[2-fluoro-4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID118861738
Molecular FormulaC42H42F2N6O8
Molecular Weight796.83 g/mol
Exact Mass796.30
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[[3-fluoro-4-[2-fluoro-4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc2F)c(F)c1)c1ccccc1
InChIInChI=1S/C42H42F2N6O8/c1-57-41(55)47-35(25-11-5-3-6-12-25)39(53)49-21-9-15-33(49)37(51)45-27-17-19-29(31(43)23-27)30-20-18-28(24-32(30)44)46-38(52)34-16-10-22-50(34)40(54)36(48-42(56)58-2)26-13-7-4-8-14-26/h3-8,11-14,17-20,23-24,33-36H,9-10,15-16,21-22H2,1-2H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/t33-,34-,35+,36+/m0/s1
InChIKeyDLNOVEUNQKLEAR-CLLHQPRTSA-N
XLogP5.69
TPSA175.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.83
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1R)-2-[(2S)-2-[[3-fluoro-4-[2-fluoro-4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[[3-fluoro-4-[2-fluoro-4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[[3-fluoro-4-[2-fluoro-4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 118861738) is methyl N-[(1R)-2-[(2S)-2-[[3-fluoro-4-[2-fluoro-4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[[3-fluoro-4-[2-fluoro-4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[[3-fluoro-4-[2-fluoro-4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc2F)c(F)c1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[[3-fluoro-4-[2-fluoro-4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is DLNOVEUNQKLEAR-CLLHQPRTSA-N. The full InChI is InChI=1S/C42H42F2N6O8/c1-57-41(55)47-35(25-11-5-3-6-12-25)39(53)49-21-9-15-33(49)37(51)45-27-17-19-29(31(43)23-27)30-20-18-28(24-32(30)44)46-38(52)34-16-10-22-50(34)40(54)36(48-42(56)58-2)26-13-7-4-8-14-26/h3-8,11-14,17-20,23-24,33-36H,9-10,15-16,21-22H2,1-2H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/t33-,34-,35+,36+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[[3-fluoro-4-[2-fluoro-4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[[3-fluoro-4-[2-fluoro-4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 796.83 g/mol, XLogP of 5.69, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[[3-fluoro-4-[2-fluoro-4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 118861738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).