[(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(trifluoromethyl)azetidine-1-carbonyl]oxyethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[(E)-1-[difluoromethyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] morpholine-4-carboxylate

C67H71Cl2F7N18O7 — CID 139305402

IUPAC[(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(trifluoromethyl)azetidine-1-carbonyl]oxyethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[(E)-1-[difluoromethyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] morpholine-4-carboxylate
SMILESC=NN(/C=C(\C)c1ccc([C@@]2(CC(C)(C)Cc3nc(-c4cc([C@@H](COC(=O)N5CC(C(F)(F)F)C5)N5C(=O)[C@@](CC(C)(C)C)(c6ccc(-c7cnn(C(F)F)c7)cc6)N=C5N)ccc4Cl)n[nH]3)N=C(N)N([C@H](COC(=O)N3CCOCC3)c3ccc(Cl)c(-c4ncn[nH]4)c3)C2=O)cc1)C(F)F
InChIInChI=1S/C67H71Cl2F7N18O7/c1-37(28-91(79-7)57(70)71)38-8-14-44(15-9-38)66(56(96)94(60(78)85-66)50(32-100-61(97)89-20-22-99-23-21-89)40-12-18-48(68)46(24-40)53-80-36-81-87-53)35-64(5,6)26-52-83-54(88-86-52)47-25-41(13-19-49(47)69)51(33-101-62(98)90-30-45(31-90)67(74,75)76)93-55(95)65(84-59(93)77,34-63(2,3)4)43-16-10-39(11-17-43)42-27-82-92(29-42)58(72)73/h8-19,24-25,27-29,36,45,50-51,57-58H,7,20-23,26,30-35H2,1-6H3,(H2,77,84)(H2,78,85)(H,80,81,87)(H,83,86,88)/b37-28+/t50-,51-,65-,66-/m1/s1
InChIKeyDTRVYTZBBNFKES-YLUDLAGHSA-N
MW1444.32 g/mol
LogP11.70
Rot. Bonds23

About [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(trifluoromethyl)azetidine-1-carbonyl]oxyethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[(E)-1-[difluoromethyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] morpholine-4-carboxylate

[(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(trifluoromethyl)azetidine-1-carbonyl]oxyethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[(E)-1-[difluoromethyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] morpholine-4-carboxylate (PubChem CID 139305402) has the molecular formula C67H71Cl2F7N18O7 and a molecular weight of 1444.32 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(trifluoromethyl)azetidine-1-carbonyl]oxyethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[(E)-1-[difluoromethyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(trifluoromethyl)azetidine-1-carbonyl]oxyethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[(E)-1-[difluoromethyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] morpholine-4-carboxylate
PubChem CID139305402
Molecular FormulaC67H71Cl2F7N18O7
Molecular Weight1444.32 g/mol
Exact Mass1442.50
IUPAC Name[(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(trifluoromethyl)azetidine-1-carbonyl]oxyethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[(E)-1-[difluoromethyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] morpholine-4-carboxylate
SMILESC=NN(/C=C(\C)c1ccc([C@@]2(CC(C)(C)Cc3nc(-c4cc([C@@H](COC(=O)N5CC(C(F)(F)F)C5)N5C(=O)[C@@](CC(C)(C)C)(c6ccc(-c7cnn(C(F)F)c7)cc6)N=C5N)ccc4Cl)n[nH]3)N=C(N)N([C@H](COC(=O)N3CCOCC3)c3ccc(Cl)c(-c4ncn[nH]4)c3)C2=O)cc1)C(F)F
InChIInChI=1S/C67H71Cl2F7N18O7/c1-37(28-91(79-7)57(70)71)38-8-14-44(15-9-38)66(56(96)94(60(78)85-66)50(32-100-61(97)89-20-22-99-23-21-89)40-12-18-48(68)46(24-40)53-80-36-81-87-53)35-64(5,6)26-52-83-54(88-86-52)47-25-41(13-19-49(47)69)51(33-101-62(98)90-30-45(31-90)67(74,75)76)93-55(95)65(84-59(93)77,34-63(2,3)4)43-16-10-39(11-17-43)42-27-82-92(29-42)58(72)73/h8-19,24-25,27-29,36,45,50-51,57-58H,7,20-23,26,30-35H2,1-6H3,(H2,77,84)(H2,78,85)(H,80,81,87)(H,83,86,88)/b37-28+/t50-,51-,65-,66-/m1/s1
InChIKeyDTRVYTZBBNFKES-YLUDLAGHSA-N
XLogP11.70
TPSA302.25 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001444.32
LogP ≤ 511.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(trifluoromethyl)azetidine-1-carbonyl]oxyethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[(E)-1-[difluoromethyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(trifluoromethyl)azetidine-1-carbonyl]oxyethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[(E)-1-[difluoromethyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] morpholine-4-carboxylate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(trifluoromethyl)azetidine-1-carbonyl]oxyethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[(E)-1-[difluoromethyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] morpholine-4-carboxylate (CID 139305402) is [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(trifluoromethyl)azetidine-1-carbonyl]oxyethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[(E)-1-[difluoromethyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] morpholine-4-carboxylate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(trifluoromethyl)azetidine-1-carbonyl]oxyethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[(E)-1-[difluoromethyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] morpholine-4-carboxylate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(trifluoromethyl)azetidine-1-carbonyl]oxyethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[(E)-1-[difluoromethyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] morpholine-4-carboxylate is C=NN(/C=C(\C)c1ccc([C@@]2(CC(C)(C)Cc3nc(-c4cc([C@@H](COC(=O)N5CC(C(F)(F)F)C5)N5C(=O)[C@@](CC(C)(C)C)(c6ccc(-c7cnn(C(F)F)c7)cc6)N=C5N)ccc4Cl)n[nH]3)N=C(N)N([C@H](COC(=O)N3CCOCC3)c3ccc(Cl)c(-c4ncn[nH]4)c3)C2=O)cc1)C(F)F.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(trifluoromethyl)azetidine-1-carbonyl]oxyethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[(E)-1-[difluoromethyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] morpholine-4-carboxylate?
The InChIKey is DTRVYTZBBNFKES-YLUDLAGHSA-N. The full InChI is InChI=1S/C67H71Cl2F7N18O7/c1-37(28-91(79-7)57(70)71)38-8-14-44(15-9-38)66(56(96)94(60(78)85-66)50(32-100-61(97)89-20-22-99-23-21-89)40-12-18-48(68)46(24-40)53-80-36-81-87-53)35-64(5,6)26-52-83-54(88-86-52)47-25-41(13-19-49(47)69)51(33-101-62(98)90-30-45(31-90)67(74,75)76)93-55(95)65(84-59(93)77,34-63(2,3)4)43-16-10-39(11-17-43)42-27-82-92(29-42)58(72)73/h8-19,24-25,27-29,36,45,50-51,57-58H,7,20-23,26,30-35H2,1-6H3,(H2,77,84)(H2,78,85)(H,80,81,87)(H,83,86,88)/b37-28+/t50-,51-,65-,66-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(trifluoromethyl)azetidine-1-carbonyl]oxyethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[(E)-1-[difluoromethyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] morpholine-4-carboxylate?
[(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(trifluoromethyl)azetidine-1-carbonyl]oxyethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[(E)-1-[difluoromethyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] morpholine-4-carboxylate has a molecular weight of 1444.32 g/mol, XLogP of 11.70, 23 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-[3-[3-[5-[(1S)-1-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(trifluoromethyl)azetidine-1-carbonyl]oxyethyl]-2-chlorophenyl]-1H-1,2,4-triazol-5-yl]-2,2-dimethylpropyl]-4-[4-[(E)-1-[difluoromethyl-(methylideneamino)amino]prop-1-en-2-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] morpholine-4-carboxylate is sourced from PubChem (CID 139305402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).