N-[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-8-phenyl-7-(5-phenyl-1,3,4-oxadiazol-2-yl)octyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

C49H74N6O7 — CID 123633662

IUPACN-[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-8-phenyl-7-(5-phenyl-1,3,4-oxadiazol-2-yl)octyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)CCCC(Cc1ccccc1)c1nnc(-c2ccccc2)o1)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C
InChIInChI=1S/C49H74N6O7/c1-12-33(6)44(54(9)49(59)43(32(4)5)51-46(58)42(50-8)31(2)3)40(60-10)30-41(57)55-28-20-26-38(55)45(61-11)34(7)39(56)27-19-25-37(29-35-21-15-13-16-22-35)48-53-52-47(62-48)36-23-17-14-18-24-36/h13-18,21-24,31-34,37-38,40,42-45,50H,12,19-20,25-30H2,1-11H3,(H,51,58)
InChIKeyHJWCZQUQEATDLE-UHFFFAOYSA-N
MW859.17 g/mol
LogP7.11
Rot. Bonds25

About N-[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-8-phenyl-7-(5-phenyl-1,3,4-oxadiazol-2-yl)octyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

N-[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-8-phenyl-7-(5-phenyl-1,3,4-oxadiazol-2-yl)octyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 123633662) has the molecular formula C49H74N6O7 and a molecular weight of 859.17 g/mol. Its IUPAC name is N-[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-8-phenyl-7-(5-phenyl-1,3,4-oxadiazol-2-yl)octyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

Compound NameN-[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-8-phenyl-7-(5-phenyl-1,3,4-oxadiazol-2-yl)octyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
PubChem CID123633662
Molecular FormulaC49H74N6O7
Molecular Weight859.17 g/mol
Exact Mass858.56
IUPAC NameN-[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-8-phenyl-7-(5-phenyl-1,3,4-oxadiazol-2-yl)octyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)CCCC(Cc1ccccc1)c1nnc(-c2ccccc2)o1)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C
InChIInChI=1S/C49H74N6O7/c1-12-33(6)44(54(9)49(59)43(32(4)5)51-46(58)42(50-8)31(2)3)40(60-10)30-41(57)55-28-20-26-38(55)45(61-11)34(7)39(56)27-19-25-37(29-35-21-15-13-16-22-35)48-53-52-47(62-48)36-23-17-14-18-24-36/h13-18,21-24,31-34,37-38,40,42-45,50H,12,19-20,25-30H2,1-11H3,(H,51,58)
InChIKeyHJWCZQUQEATDLE-UHFFFAOYSA-N
XLogP7.11
TPSA156.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.17
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-8-phenyl-7-(5-phenyl-1,3,4-oxadiazol-2-yl)octyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide with MolForge

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Related Compounds

(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 56841603
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 166697471
N-[1-[[1-[2-[3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 123915926
2-[[2-[6-aminohexyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 138691926
N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(ethylsulfonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 134386014
methyl (4R)-4-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-methyl-5-phenylpentanoate
CID 163541143
(2S)-N-[(2S)-1-[[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(benzylsulfonylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 118937248
(2S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-(propan-2-ylsulfonylamino)propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 118087337
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 170065065
(2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid
CID 122494712
(2S)-3-(2-fluorophenyl)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid
CID 122494763
(2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-azido-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 134244100

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-8-phenyl-7-(5-phenyl-1,3,4-oxadiazol-2-yl)octyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?
The IUPAC name of N-[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-8-phenyl-7-(5-phenyl-1,3,4-oxadiazol-2-yl)octyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 123633662) is N-[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-8-phenyl-7-(5-phenyl-1,3,4-oxadiazol-2-yl)octyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.
What is the SMILES notation for N-[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-8-phenyl-7-(5-phenyl-1,3,4-oxadiazol-2-yl)octyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?
The canonical SMILES for N-[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-8-phenyl-7-(5-phenyl-1,3,4-oxadiazol-2-yl)octyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)CCCC(Cc1ccccc1)c1nnc(-c2ccccc2)o1)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C.
What is the InChIKey of N-[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-8-phenyl-7-(5-phenyl-1,3,4-oxadiazol-2-yl)octyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?
The InChIKey is HJWCZQUQEATDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H74N6O7/c1-12-33(6)44(54(9)49(59)43(32(4)5)51-46(58)42(50-8)31(2)3)40(60-10)30-41(57)55-28-20-26-38(55)45(61-11)34(7)39(56)27-19-25-37(29-35-21-15-13-16-22-35)48-53-52-47(62-48)36-23-17-14-18-24-36/h13-18,21-24,31-34,37-38,40,42-45,50H,12,19-20,25-30H2,1-11H3,(H,51,58).
What are the key properties of N-[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-8-phenyl-7-(5-phenyl-1,3,4-oxadiazol-2-yl)octyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?
N-[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-8-phenyl-7-(5-phenyl-1,3,4-oxadiazol-2-yl)octyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 859.17 g/mol, XLogP of 7.11, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-8-phenyl-7-(5-phenyl-1,3,4-oxadiazol-2-yl)octyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 123633662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).