3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide

C32H49N5O5S — CID 167027586

IUPAC3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide
SMILESCNCC(=O)N(C)C(C(C)C)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC
InChIInChI=1S/C32H49N5O5S/c1-21(2)29(36(5)28(39)20-33-4)26(41-6)19-27(38)37-16-11-14-25(37)30(42-7)22(3)31(40)35-24(32-34-15-17-43-32)18-23-12-9-8-10-13-23/h8-10,12-13,15,17,21-22,24-26,29-30,33H,11,14,16,18-20H2,1-7H3,(H,35,40)
InChIKeyFFAPOXHICWHBTO-UHFFFAOYSA-N
MW615.84 g/mol
LogP3.29
Rot. Bonds16

About 3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide

3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide (PubChem CID 167027586) has the molecular formula C32H49N5O5S and a molecular weight of 615.84 g/mol. Its IUPAC name is 3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide
PubChem CID167027586
Molecular FormulaC32H49N5O5S
Molecular Weight615.84 g/mol
Exact Mass615.35
IUPAC Name3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide
SMILESCNCC(=O)N(C)C(C(C)C)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC
InChIInChI=1S/C32H49N5O5S/c1-21(2)29(36(5)28(39)20-33-4)26(41-6)19-27(38)37-16-11-14-25(37)30(42-7)22(3)31(40)35-24(32-34-15-17-43-32)18-23-12-9-8-10-13-23/h8-10,12-13,15,17,21-22,24-26,29-30,33H,11,14,16,18-20H2,1-7H3,(H,35,40)
InChIKeyFFAPOXHICWHBTO-UHFFFAOYSA-N
XLogP3.29
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.84
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide with MolForge

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Related Compounds

N-[(5S)-3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 166805995
(2S)-N-[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 144981822
N-[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 155468745
2-[2-(dimethylamino)ethyl-methylamino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 167281521
N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[3-(methylamino)propyl]amino]butanamide;propane
CID 144736581
3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylsulfanylpropanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 145284935
2-amino-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 135305633
N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 118086133
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 163832819
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4R,5S)-3-methoxy-1-[(2S)-2-[(1R,2S)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 15597823
(2S,3S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylpentanamide
CID 154731813
(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide
CID 59165367

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide?
The IUPAC name of 3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide (CID 167027586) is 3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide.
What is the SMILES notation for 3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide?
The canonical SMILES for 3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide is CNCC(=O)N(C)C(C(C)C)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC.
What is the InChIKey of 3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide?
The InChIKey is FFAPOXHICWHBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N5O5S/c1-21(2)29(36(5)28(39)20-33-4)26(41-6)19-27(38)37-16-11-14-25(37)30(42-7)22(3)31(40)35-24(32-34-15-17-43-32)18-23-12-9-8-10-13-23/h8-10,12-13,15,17,21-22,24-26,29-30,33H,11,14,16,18-20H2,1-7H3,(H,35,40).
What are the key properties of 3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide?
3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide has a molecular weight of 615.84 g/mol, XLogP of 3.29, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide is sourced from PubChem (CID 167027586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).