(3S,4R)-1-[(Z)-6-amino-4-hydroxy-6-oxohex-4-enyl]-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide

C32H38F2N6O4 — CID 129182917

IUPAC(3S,4R)-1-[(Z)-6-amino-4-hydroxy-6-oxohex-4-enyl]-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide
SMILESCc1ccc(Cn2ccnc2NC(=O)[C@@H]2CN(CCC/C(O)=C/C(N)=O)C[C@H]2c2ccc(F)cc2F)c(N2CCOCC2)c1
InChIInChI=1S/C32H38F2N6O4/c1-21-4-5-22(29(15-21)39-11-13-44-14-12-39)18-40-10-8-36-32(40)37-31(43)27-20-38(9-2-3-24(41)17-30(35)42)19-26(27)25-7-6-23(33)16-28(25)34/h4-8,10,15-17,26-27,41H,2-3,9,11-14,18-20H2,1H3,(H2,35,42)(H,36,37,43)/b24-17-/t26-,27+/m0/s1
InChIKeyUEPUMXVYCBSAJH-SWKGFTCXSA-N
MW608.69 g/mol
LogP3.72
Rot. Bonds11

About (3S,4R)-1-[(Z)-6-amino-4-hydroxy-6-oxohex-4-enyl]-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide

(3S,4R)-1-[(Z)-6-amino-4-hydroxy-6-oxohex-4-enyl]-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 129182917) has the molecular formula C32H38F2N6O4 and a molecular weight of 608.69 g/mol. Its IUPAC name is (3S,4R)-1-[(Z)-6-amino-4-hydroxy-6-oxohex-4-enyl]-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-[(Z)-6-amino-4-hydroxy-6-oxohex-4-enyl]-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID129182917
Molecular FormulaC32H38F2N6O4
Molecular Weight608.69 g/mol
Exact Mass608.29
IUPAC Name(3S,4R)-1-[(Z)-6-amino-4-hydroxy-6-oxohex-4-enyl]-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide
SMILESCc1ccc(Cn2ccnc2NC(=O)[C@@H]2CN(CCC/C(O)=C/C(N)=O)C[C@H]2c2ccc(F)cc2F)c(N2CCOCC2)c1
InChIInChI=1S/C32H38F2N6O4/c1-21-4-5-22(29(15-21)39-11-13-44-14-12-39)18-40-10-8-36-32(40)37-31(43)27-20-38(9-2-3-24(41)17-30(35)42)19-26(27)25-7-6-23(33)16-28(25)34/h4-8,10,15-17,26-27,41H,2-3,9,11-14,18-20H2,1H3,(H2,35,42)(H,36,37,43)/b24-17-/t26-,27+/m0/s1
InChIKeyUEPUMXVYCBSAJH-SWKGFTCXSA-N
XLogP3.72
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.69
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(2,4-difluorophenyl)-1-[3-(3-methoxy-1,2-oxazol-5-yl)propyl]-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide
CID 129182914
(3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-[3-(3-oxo-1,2-oxazol-5-yl)propyl]pyrrolidine-3-carboxamide;trihydrochloride
CID 153281301
(3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxamide
CID 140907846
ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(3-methylbutyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate
CID 140907796
tert-butyl 4-cyano-4-[(3R,4S)-3-(2,4-difluorophenyl)-4-[[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 140907771
1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 162605602
tert-butyl N-[1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]carbamate
CID 140907777
ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate
CID 129182570
1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]-N-(dimethylsulfamoyl)piperidine-4-carboxamide
CID 140907861
(3R,4R)-4-(2,4-difluorophenyl)-N-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]imidazol-2-yl]-3-fluoro-1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolidine-3-carboxamide
CID 140907754
ethyl 1-[2-[[2-[[4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 162209625
1-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methyl-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 140907856

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(Z)-6-amino-4-hydroxy-6-oxohex-4-enyl]-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-[(Z)-6-amino-4-hydroxy-6-oxohex-4-enyl]-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide (CID 129182917) is (3S,4R)-1-[(Z)-6-amino-4-hydroxy-6-oxohex-4-enyl]-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-[(Z)-6-amino-4-hydroxy-6-oxohex-4-enyl]-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-[(Z)-6-amino-4-hydroxy-6-oxohex-4-enyl]-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide is Cc1ccc(Cn2ccnc2NC(=O)[C@@H]2CN(CCC/C(O)=C/C(N)=O)C[C@H]2c2ccc(F)cc2F)c(N2CCOCC2)c1.
What is the InChIKey of (3S,4R)-1-[(Z)-6-amino-4-hydroxy-6-oxohex-4-enyl]-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is UEPUMXVYCBSAJH-SWKGFTCXSA-N. The full InChI is InChI=1S/C32H38F2N6O4/c1-21-4-5-22(29(15-21)39-11-13-44-14-12-39)18-40-10-8-36-32(40)37-31(43)27-20-38(9-2-3-24(41)17-30(35)42)19-26(27)25-7-6-23(33)16-28(25)34/h4-8,10,15-17,26-27,41H,2-3,9,11-14,18-20H2,1H3,(H2,35,42)(H,36,37,43)/b24-17-/t26-,27+/m0/s1.
What are the key properties of (3S,4R)-1-[(Z)-6-amino-4-hydroxy-6-oxohex-4-enyl]-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide?
(3S,4R)-1-[(Z)-6-amino-4-hydroxy-6-oxohex-4-enyl]-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 608.69 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(Z)-6-amino-4-hydroxy-6-oxohex-4-enyl]-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 129182917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).