N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide

C46H66N10O6 — CID 58449561

IUPACN-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide
SMILESCC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)N5CCOCC5)C(C)C)[nH]4)CC3)cc2)[nH]1
InChIInChI=1S/C46H66N10O6/c1-29(2)39(51-45(59)53-19-23-61-24-20-53)43(57)55-17-5-7-37(55)41-47-27-35(49-41)33-13-9-31(10-14-33)32-11-15-34(16-12-32)36-28-48-42(50-36)38-8-6-18-56(38)44(58)40(30(3)4)52-46(60)54-21-25-62-26-22-54/h9-10,13-14,27-30,32,34,37-40H,5-8,11-12,15-26H2,1-4H3,(H,47,49)(H,48,50)(H,51,59)(H,52,60)/t32?,34?,37-,38-,39-,40-/m0/s1
InChIKeyLIXPCCSYCNRTGD-YAMZIUDCSA-N
MW855.10 g/mol
LogP5.70
Rot. Bonds11

About N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide

N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide (PubChem CID 58449561) has the molecular formula C46H66N10O6 and a molecular weight of 855.10 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide
PubChem CID58449561
Molecular FormulaC46H66N10O6
Molecular Weight855.10 g/mol
Exact Mass854.52
IUPAC NameN-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide
SMILESCC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)N5CCOCC5)C(C)C)[nH]4)CC3)cc2)[nH]1
InChIInChI=1S/C46H66N10O6/c1-29(2)39(51-45(59)53-19-23-61-24-20-53)43(57)55-17-5-7-37(55)41-47-27-35(49-41)33-13-9-31(10-14-33)32-11-15-34(16-12-32)36-28-48-42(50-36)38-8-6-18-56(38)44(58)40(30(3)4)52-46(60)54-21-25-62-26-22-54/h9-10,13-14,27-30,32,34,37-40H,5-8,11-12,15-26H2,1-4H3,(H,47,49)(H,48,50)(H,51,59)(H,52,60)/t32?,34?,37-,38-,39-,40-/m0/s1
InChIKeyLIXPCCSYCNRTGD-YAMZIUDCSA-N
XLogP5.70
TPSA181.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.10
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide (CID 58449561) is N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide is CC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)N5CCOCC5)C(C)C)[nH]4)CC3)cc2)[nH]1.
What is the InChIKey of N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide?
The InChIKey is LIXPCCSYCNRTGD-YAMZIUDCSA-N. The full InChI is InChI=1S/C46H66N10O6/c1-29(2)39(51-45(59)53-19-23-61-24-20-53)43(57)55-17-5-7-37(55)41-47-27-35(49-41)33-13-9-31(10-14-33)32-11-15-34(16-12-32)36-28-48-42(50-36)38-8-6-18-56(38)44(58)40(30(3)4)52-46(60)54-21-25-62-26-22-54/h9-10,13-14,27-30,32,34,37-40H,5-8,11-12,15-26H2,1-4H3,(H,47,49)(H,48,50)(H,51,59)(H,52,60)/t32?,34?,37-,38-,39-,40-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide?
N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide has a molecular weight of 855.10 g/mol, XLogP of 5.70, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 58449561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).