3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenyl-1-propan-2-yloxypropan-2-yl)propanamide

C32H55N3O5 — CID 174295325

IUPAC3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenyl-1-propan-2-yloxypropan-2-yl)propanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(OC(C)C)c1ccccc1)OC)N(C)C
InChIInChI=1S/C32H55N3O5/c1-11-22(4)29(34(7)8)27(38-9)20-28(36)35-19-15-18-26(35)30(39-10)23(5)32(37)33-24(6)31(40-21(2)3)25-16-13-12-14-17-25/h12-14,16-17,21-24,26-27,29-31H,11,15,18-20H2,1-10H3,(H,33,37)
InChIKeyAVESWSIWAWALEQ-UHFFFAOYSA-N
MW561.81 g/mol
LogP4.68
Rot. Bonds16

About 3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenyl-1-propan-2-yloxypropan-2-yl)propanamide

3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenyl-1-propan-2-yloxypropan-2-yl)propanamide (PubChem CID 174295325) has the molecular formula C32H55N3O5 and a molecular weight of 561.81 g/mol. Its IUPAC name is 3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenyl-1-propan-2-yloxypropan-2-yl)propanamide.

Molecular Properties

Compound Name3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenyl-1-propan-2-yloxypropan-2-yl)propanamide
PubChem CID174295325
Molecular FormulaC32H55N3O5
Molecular Weight561.81 g/mol
Exact Mass561.41
IUPAC Name3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenyl-1-propan-2-yloxypropan-2-yl)propanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(OC(C)C)c1ccccc1)OC)N(C)C
InChIInChI=1S/C32H55N3O5/c1-11-22(4)29(34(7)8)27(38-9)20-28(36)35-19-15-18-26(35)30(39-10)23(5)32(37)33-24(6)31(40-21(2)3)25-16-13-12-14-17-25/h12-14,16-17,21-24,26-27,29-31H,11,15,18-20H2,1-10H3,(H,33,37)
InChIKeyAVESWSIWAWALEQ-UHFFFAOYSA-N
XLogP4.68
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.81
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenylpropan-2-yl)propanamide
CID 155215709
N-[(3R,5S)-1-[(2S)-2-[(2R)-3-[[(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]-N,3-dimethylbutanamide
CID 174253820
N-[(3R,4S,5S)-1-[(2S)-2-[3-[[(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]-N,3-dimethylbutanamide
CID 156544716
N-[(5S)-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]-N,3-dimethylbutanamide
CID 166805996
N-[(4S,5S)-1-[(2S)-2-[(2R)-3-[[(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]-N,3-dimethylbutanamide
CID 134408401
3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane
CID 144736683
2-amino-N-[(3S,4R,5R)-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]-N,3-dimethylbutanamide
CID 135219762
(2S)-2-amino-N-[(3R,4S)-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]-N,3-dimethylbutanamide
CID 118687248
(2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S)-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]-1-oxopropan-2-yl]-3-methylbutanamide
CID 129180145
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
[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,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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenyl-1-propan-2-yloxypropan-2-yl)propanamide?
The IUPAC name of 3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenyl-1-propan-2-yloxypropan-2-yl)propanamide (CID 174295325) is 3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenyl-1-propan-2-yloxypropan-2-yl)propanamide.
What is the SMILES notation for 3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenyl-1-propan-2-yloxypropan-2-yl)propanamide?
The canonical SMILES for 3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenyl-1-propan-2-yloxypropan-2-yl)propanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(OC(C)C)c1ccccc1)OC)N(C)C.
What is the InChIKey of 3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenyl-1-propan-2-yloxypropan-2-yl)propanamide?
The InChIKey is AVESWSIWAWALEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N3O5/c1-11-22(4)29(34(7)8)27(38-9)20-28(36)35-19-15-18-26(35)30(39-10)23(5)32(37)33-24(6)31(40-21(2)3)25-16-13-12-14-17-25/h12-14,16-17,21-24,26-27,29-31H,11,15,18-20H2,1-10H3,(H,33,37).
What are the key properties of 3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenyl-1-propan-2-yloxypropan-2-yl)propanamide?
3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenyl-1-propan-2-yloxypropan-2-yl)propanamide has a molecular weight of 561.81 g/mol, XLogP of 4.68, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenyl-1-propan-2-yloxypropan-2-yl)propanamide is sourced from PubChem (CID 174295325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).