2-acetamido-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(3-phenylbutan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C36H60N4O6 — CID 176965825

IUPAC2-acetamido-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(3-phenylbutan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(C)c1ccccc1)OC)N(C)C(=O)C(NC(C)=O)C(C)C
InChIInChI=1S/C36H60N4O6/c1-12-23(4)33(39(9)36(44)32(22(2)3)38-27(8)41)30(45-10)21-31(42)40-20-16-19-29(40)34(46-11)25(6)35(43)37-26(7)24(5)28-17-14-13-15-18-28/h13-15,17-18,22-26,29-30,32-34H,12,16,19-21H2,1-11H3,(H,37,43)(H,38,41)
InChIKeyJZCPHVHAMMNTFY-UHFFFAOYSA-N
MW644.90 g/mol
LogP4.38
Rot. Bonds17

About 2-acetamido-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(3-phenylbutan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

2-acetamido-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(3-phenylbutan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 176965825) has the molecular formula C36H60N4O6 and a molecular weight of 644.90 g/mol. Its IUPAC name is 2-acetamido-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(3-phenylbutan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name2-acetamido-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(3-phenylbutan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
PubChem CID176965825
Molecular FormulaC36H60N4O6
Molecular Weight644.90 g/mol
Exact Mass644.45
IUPAC Name2-acetamido-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(3-phenylbutan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(C)c1ccccc1)OC)N(C)C(=O)C(NC(C)=O)C(C)C
InChIInChI=1S/C36H60N4O6/c1-12-23(4)33(39(9)36(44)32(22(2)3)38-27(8)41)30(45-10)21-31(42)40-20-16-19-29(40)34(46-11)25(6)35(43)37-26(7)24(5)28-17-14-13-15-18-28/h13-15,17-18,22-26,29-30,32-34H,12,16,19-21H2,1-11H3,(H,37,43)(H,38,41)
InChIKeyJZCPHVHAMMNTFY-UHFFFAOYSA-N
XLogP4.38
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.90
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-acetamido-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(3-phenylbutan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

[1-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(3-phenylbutan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanide;tungsten
CID 155711055
(2S)-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R,3S)-3-phenylbutan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[3-methyl-2-[methyl(pyridin-4-ylmethyl)amino]butanoyl]amino]butanamide
CID 167284272
4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R,3S)-3-phenylbutan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
CID 66548248
(1S,2R)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-1-phenylpropan-1-olate
CID 156735241
(2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2S)-3-[[(1S,2R)-1-hydroxy-1-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 118703652
N-[(2S)-1-[[1-[2-[3-[(1-hydroxy-1-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 126552180
(2R)-N-[(2R)-1-[[(3S,4R,5S)-1-[(2R)-2-[(1R,2S)-3-[[(1R,2R)-1-hydroxy-1-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 124929268
(2R)-N-[(2R)-1-[[(3S,4R,5S)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-1-hydroxy-1-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 167121911
N-[(2S)-1-[[(3R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-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 138745806
[1-[[1-[[1-[(2S)-2-[3-[(1-hydroxy-1-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]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 166791774
(2S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-amino-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 90275446
[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-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]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium
CID 144646729

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(3-phenylbutan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The IUPAC name of 2-acetamido-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(3-phenylbutan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 176965825) is 2-acetamido-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(3-phenylbutan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for 2-acetamido-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(3-phenylbutan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The canonical SMILES for 2-acetamido-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(3-phenylbutan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(C)c1ccccc1)OC)N(C)C(=O)C(NC(C)=O)C(C)C.
What is the InChIKey of 2-acetamido-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(3-phenylbutan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The InChIKey is JZCPHVHAMMNTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N4O6/c1-12-23(4)33(39(9)36(44)32(22(2)3)38-27(8)41)30(45-10)21-31(42)40-20-16-19-29(40)34(46-11)25(6)35(43)37-26(7)24(5)28-17-14-13-15-18-28/h13-15,17-18,22-26,29-30,32-34H,12,16,19-21H2,1-11H3,(H,37,43)(H,38,41).
What are the key properties of 2-acetamido-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(3-phenylbutan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
2-acetamido-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(3-phenylbutan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 644.90 g/mol, XLogP of 4.38, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(3-phenylbutan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 176965825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).