methyl N-[1-cyclohexyl-2-[2-[[4-[[4-fluoro-N-[[4-[[1-[2-(methoxycarbonylamino)-3-propylhexanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C51H68FN7O8 — CID 90937337

IUPACmethyl N-[1-cyclohexyl-2-[2-[[4-[[4-fluoro-N-[[4-[[1-[2-(methoxycarbonylamino)-3-propylhexanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCCCC(CCC)C(NC(=O)OC)C(=O)N1CCCC1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)C3CCCN3C(=O)C(NC(=O)OC)C3CCCCC3)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C51H68FN7O8/c1-5-12-36(13-6-2)44(55-50(64)66-3)48(62)58-30-10-16-42(58)46(60)53-39-24-18-34(19-25-39)32-57(41-28-22-38(52)23-29-41)33-35-20-26-40(27-21-35)54-47(61)43-17-11-31-59(43)49(63)45(56-51(65)67-4)37-14-8-7-9-15-37/h18-29,36-37,42-45H,5-17,30-33H2,1-4H3,(H,53,60)(H,54,61)(H,55,64)(H,56,65)
InChIKeyGHZUPPFIKKEJMG-UHFFFAOYSA-N
MW926.14 g/mol
LogP8.14
Rot. Bonds19

About methyl N-[1-cyclohexyl-2-[2-[[4-[[4-fluoro-N-[[4-[[1-[2-(methoxycarbonylamino)-3-propylhexanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[1-cyclohexyl-2-[2-[[4-[[4-fluoro-N-[[4-[[1-[2-(methoxycarbonylamino)-3-propylhexanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 90937337) has the molecular formula C51H68FN7O8 and a molecular weight of 926.14 g/mol. Its IUPAC name is methyl N-[1-cyclohexyl-2-[2-[[4-[[4-fluoro-N-[[4-[[1-[2-(methoxycarbonylamino)-3-propylhexanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-cyclohexyl-2-[2-[[4-[[4-fluoro-N-[[4-[[1-[2-(methoxycarbonylamino)-3-propylhexanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID90937337
Molecular FormulaC51H68FN7O8
Molecular Weight926.14 g/mol
Exact Mass925.51
IUPAC Namemethyl N-[1-cyclohexyl-2-[2-[[4-[[4-fluoro-N-[[4-[[1-[2-(methoxycarbonylamino)-3-propylhexanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCCCC(CCC)C(NC(=O)OC)C(=O)N1CCCC1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)C3CCCN3C(=O)C(NC(=O)OC)C3CCCCC3)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C51H68FN7O8/c1-5-12-36(13-6-2)44(55-50(64)66-3)48(62)58-30-10-16-42(58)46(60)53-39-24-18-34(19-25-39)32-57(41-28-22-38(52)23-29-41)33-35-20-26-40(27-21-35)54-47(61)43-17-11-31-59(43)49(63)45(56-51(65)67-4)37-14-8-7-9-15-37/h18-29,36-37,42-45H,5-17,30-33H2,1-4H3,(H,53,60)(H,54,61)(H,55,64)(H,56,65)
InChIKeyGHZUPPFIKKEJMG-UHFFFAOYSA-N
XLogP8.14
TPSA178.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.14
LogP ≤ 58.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[1-cyclohexyl-2-[2-[[4-[[4-fluoro-N-[[4-[[1-[2-(methoxycarbonylamino)-3-propylhexanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

methyl N-[1-[2-[[4-[[N-[[4-[[1-(3-ethenyl-2-piperidin-1-ylpent-3-enoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 90783114
methyl N-[(2S)-1-[2-[[4-[[N-[[4-[[1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 70843764
1-[(2R)-2-(diethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 91547840
1-[(2R)-2-(ethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 161436502
[(1R)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 59540343
methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59540352
methyl N-[(2S)-1-[(2S,3S)-2-[[4-[[4-fluoro-N-[[4-[[3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70843766
methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58315948
(2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carboxamide
CID 59540099
methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(diethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 163457100
methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 59616719
[(1R)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate;(2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-[(3R)-3-fluoropyrrolidin-1-yl]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-[(3R)-3-fluoropyrrolidin-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxamide;methyl N-[(2S)-1-[(2S)-2-[[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate
CID 159730389

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-cyclohexyl-2-[2-[[4-[[4-fluoro-N-[[4-[[1-[2-(methoxycarbonylamino)-3-propylhexanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[1-cyclohexyl-2-[2-[[4-[[4-fluoro-N-[[4-[[1-[2-(methoxycarbonylamino)-3-propylhexanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 90937337) is methyl N-[1-cyclohexyl-2-[2-[[4-[[4-fluoro-N-[[4-[[1-[2-(methoxycarbonylamino)-3-propylhexanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[1-cyclohexyl-2-[2-[[4-[[4-fluoro-N-[[4-[[1-[2-(methoxycarbonylamino)-3-propylhexanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[1-cyclohexyl-2-[2-[[4-[[4-fluoro-N-[[4-[[1-[2-(methoxycarbonylamino)-3-propylhexanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is CCCC(CCC)C(NC(=O)OC)C(=O)N1CCCC1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)C3CCCN3C(=O)C(NC(=O)OC)C3CCCCC3)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl N-[1-cyclohexyl-2-[2-[[4-[[4-fluoro-N-[[4-[[1-[2-(methoxycarbonylamino)-3-propylhexanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is GHZUPPFIKKEJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H68FN7O8/c1-5-12-36(13-6-2)44(55-50(64)66-3)48(62)58-30-10-16-42(58)46(60)53-39-24-18-34(19-25-39)32-57(41-28-22-38(52)23-29-41)33-35-20-26-40(27-21-35)54-47(61)43-17-11-31-59(43)49(63)45(56-51(65)67-4)37-14-8-7-9-15-37/h18-29,36-37,42-45H,5-17,30-33H2,1-4H3,(H,53,60)(H,54,61)(H,55,64)(H,56,65).
What are the key properties of methyl N-[1-cyclohexyl-2-[2-[[4-[[4-fluoro-N-[[4-[[1-[2-(methoxycarbonylamino)-3-propylhexanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[1-cyclohexyl-2-[2-[[4-[[4-fluoro-N-[[4-[[1-[2-(methoxycarbonylamino)-3-propylhexanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 926.14 g/mol, XLogP of 8.14, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-cyclohexyl-2-[2-[[4-[[4-fluoro-N-[[4-[[1-[2-(methoxycarbonylamino)-3-propylhexanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 90937337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).