3-[(2S)-1-[4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxypentanoyl]pyrrolidin-2-yl]-3-methoxy-N,N,2-trimethylpropanamide

C26H49N5O6 — CID 59974257

IUPAC3-[(2S)-1-[4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxypentanoyl]pyrrolidin-2-yl]-3-methoxy-N,N,2-trimethylpropanamide
SMILESCOC(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)N(C)C)C(C)N(C)C(=O)C(C)NC(=O)C(C)N(C)C
InChIInChI=1S/C26H49N5O6/c1-16(25(34)29(7)8)23(37-11)20-13-12-14-31(20)22(32)15-21(36-10)18(3)30(9)26(35)17(2)27-24(33)19(4)28(5)6/h16-21,23H,12-15H2,1-11H3,(H,27,33)/t16?,17?,18?,19?,20-,21?,23?/m0/s1
InChIKeyHGJSKZWMCKCDRS-WKIVZADHSA-N
MW527.71 g/mol
LogP0.42
Rot. Bonds13

About 3-[(2S)-1-[4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxypentanoyl]pyrrolidin-2-yl]-3-methoxy-N,N,2-trimethylpropanamide

3-[(2S)-1-[4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxypentanoyl]pyrrolidin-2-yl]-3-methoxy-N,N,2-trimethylpropanamide (PubChem CID 59974257) has the molecular formula C26H49N5O6 and a molecular weight of 527.71 g/mol. Its IUPAC name is 3-[(2S)-1-[4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxypentanoyl]pyrrolidin-2-yl]-3-methoxy-N,N,2-trimethylpropanamide.

Molecular Properties

Compound Name3-[(2S)-1-[4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxypentanoyl]pyrrolidin-2-yl]-3-methoxy-N,N,2-trimethylpropanamide
PubChem CID59974257
Molecular FormulaC26H49N5O6
Molecular Weight527.71 g/mol
Exact Mass527.37
IUPAC Name3-[(2S)-1-[4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxypentanoyl]pyrrolidin-2-yl]-3-methoxy-N,N,2-trimethylpropanamide
SMILESCOC(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)N(C)C)C(C)N(C)C(=O)C(C)NC(=O)C(C)N(C)C
InChIInChI=1S/C26H49N5O6/c1-16(25(34)29(7)8)23(37-11)20-13-12-14-31(20)22(32)15-21(36-10)18(3)30(9)26(35)17(2)27-24(33)19(4)28(5)6/h16-21,23H,12-15H2,1-11H3,(H,27,33)/t16?,17?,18?,19?,20-,21?,23?/m0/s1
InChIKeyHGJSKZWMCKCDRS-WKIVZADHSA-N
XLogP0.42
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.71
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4S)-3-hydroxy-6-methyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide
CID 44378925
(3S,4S)-3-hydroxy-6-methyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-(2-methylbutanoylamino)butanoyl]amino]heptanamide
CID 44379004
(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 10579445
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-N-hydroxy-4-methylpentanamide
CID 72201583
Ac-Val-Val-Sta-NH2
CID 57411984
3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-heptanoic acid [1-(3-methyl-butylcarbamoyl)-ethyl]-amide
CID 44278232
(4R)-3-hydroxy-6-methyl-4-[methyl-[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-N-[(2S)-1-(4-methylpentanoylamino)-1-oxopropan-2-yl]heptanamide
CID 44324957
(3S)-3-hydroxy-6-methyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2R)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptanamide
CID 44340366
(3S)-3-hydroxy-6-methyl-N-[2-(3-methylbutylamino)-2-oxoethyl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptanamide
CID 44349533
(3S)-3-hydroxy-6-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptanamide
CID 44349763
(3S,4S)-3-hydroxy-6-methyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]amino]heptanamide
CID 44379064
3-hydroxy-6-methyl-4-[2-(3-methylbutanoylamino)propanoylamino]-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]heptanamide
CID 44383184

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxypentanoyl]pyrrolidin-2-yl]-3-methoxy-N,N,2-trimethylpropanamide?
The IUPAC name of 3-[(2S)-1-[4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxypentanoyl]pyrrolidin-2-yl]-3-methoxy-N,N,2-trimethylpropanamide (CID 59974257) is 3-[(2S)-1-[4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxypentanoyl]pyrrolidin-2-yl]-3-methoxy-N,N,2-trimethylpropanamide.
What is the SMILES notation for 3-[(2S)-1-[4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxypentanoyl]pyrrolidin-2-yl]-3-methoxy-N,N,2-trimethylpropanamide?
The canonical SMILES for 3-[(2S)-1-[4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxypentanoyl]pyrrolidin-2-yl]-3-methoxy-N,N,2-trimethylpropanamide is COC(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)N(C)C)C(C)N(C)C(=O)C(C)NC(=O)C(C)N(C)C.
What is the InChIKey of 3-[(2S)-1-[4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxypentanoyl]pyrrolidin-2-yl]-3-methoxy-N,N,2-trimethylpropanamide?
The InChIKey is HGJSKZWMCKCDRS-WKIVZADHSA-N. The full InChI is InChI=1S/C26H49N5O6/c1-16(25(34)29(7)8)23(37-11)20-13-12-14-31(20)22(32)15-21(36-10)18(3)30(9)26(35)17(2)27-24(33)19(4)28(5)6/h16-21,23H,12-15H2,1-11H3,(H,27,33)/t16?,17?,18?,19?,20-,21?,23?/m0/s1.
What are the key properties of 3-[(2S)-1-[4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxypentanoyl]pyrrolidin-2-yl]-3-methoxy-N,N,2-trimethylpropanamide?
3-[(2S)-1-[4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxypentanoyl]pyrrolidin-2-yl]-3-methoxy-N,N,2-trimethylpropanamide has a molecular weight of 527.71 g/mol, XLogP of 0.42, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxypentanoyl]pyrrolidin-2-yl]-3-methoxy-N,N,2-trimethylpropanamide is sourced from PubChem (CID 59974257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).