2-(dimethylamino)-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(2-oxobutylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane;toluene

C42H75N5O7 — CID 171833940

IUPAC2-(dimethylamino)-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(2-oxobutylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane;toluene
SMILESCCC.CCC(=O)CNC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C.Cc1ccccc1
InChIInChI=1S/C32H59N5O7.C7H8.C3H8/c1-12-21(5)29(36(9)27(40)19-34-32(42)28(20(3)4)35(7)8)25(43-10)17-26(39)37-16-14-15-24(37)30(44-11)22(6)31(41)33-18-23(38)13-2;1-7-5-3-2-4-6-7;1-3-2/h20-22,24-25,28-30H,12-19H2,1-11H3,(H,33,41)(H,34,42);2-6H,1H3;3H2,1-2H3
InChIKeyJNUXQMVCHIOUBU-UHFFFAOYSA-N
MW762.09 g/mol
LogP5.12
Rot. Bonds19

About 2-(dimethylamino)-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(2-oxobutylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane;toluene

2-(dimethylamino)-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(2-oxobutylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane;toluene (PubChem CID 171833940) has the molecular formula C42H75N5O7 and a molecular weight of 762.09 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(2-oxobutylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane;toluene.

Molecular Properties

Compound Name2-(dimethylamino)-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(2-oxobutylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane;toluene
PubChem CID171833940
Molecular FormulaC42H75N5O7
Molecular Weight762.09 g/mol
Exact Mass761.57
IUPAC Name2-(dimethylamino)-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(2-oxobutylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane;toluene
SMILESCCC.CCC(=O)CNC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C.Cc1ccccc1
InChIInChI=1S/C32H59N5O7.C7H8.C3H8/c1-12-21(5)29(36(9)27(40)19-34-32(42)28(20(3)4)35(7)8)25(43-10)17-26(39)37-16-14-15-24(37)30(44-11)22(6)31(41)33-18-23(38)13-2;1-7-5-3-2-4-6-7;1-3-2/h20-22,24-25,28-30H,12-19H2,1-11H3,(H,33,41)(H,34,42);2-6H,1H3;3H2,1-2H3
InChIKeyJNUXQMVCHIOUBU-UHFFFAOYSA-N
XLogP5.12
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.09
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(dimethylamino)-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(2-oxobutylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane;toluene with MolForge

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Related Compounds

2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane
CID 144647231
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 90231833
2-(dimethylamino)-N-[2-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-(2-oxoethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;N,3-dimethyl-3-propan-2-yloxybutan-1-amine;propane;toluene
CID 171621214
2-(dimethylamino)-N-[2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 146429035
2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetic acid
CID 144997635
2-[[3-[1-[(5S)-4-[[2-[[2-[6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid;ethane;propane;toluene
CID 145068141
N-[2-[[(5S)-3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 144592043
methyl N-[1-[[2-[[(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]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 137465362
methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propan-2-ylcarbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene
CID 144975149
N-[2-[[1-[2-[3-[[1-[(4-aminophenyl)sulfinylamino]-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]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide
CID 145041768
2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]acetic acid
CID 138527331
N-[2-[[1-[2-[3-(benzylsulfanylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane
CID 145041783

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(2-oxobutylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane;toluene?
The IUPAC name of 2-(dimethylamino)-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(2-oxobutylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane;toluene (CID 171833940) is 2-(dimethylamino)-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(2-oxobutylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane;toluene.
What is the SMILES notation for 2-(dimethylamino)-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(2-oxobutylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane;toluene?
The canonical SMILES for 2-(dimethylamino)-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(2-oxobutylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane;toluene is CCC.CCC(=O)CNC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C.Cc1ccccc1.
What is the InChIKey of 2-(dimethylamino)-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(2-oxobutylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane;toluene?
The InChIKey is JNUXQMVCHIOUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59N5O7.C7H8.C3H8/c1-12-21(5)29(36(9)27(40)19-34-32(42)28(20(3)4)35(7)8)25(43-10)17-26(39)37-16-14-15-24(37)30(44-11)22(6)31(41)33-18-23(38)13-2;1-7-5-3-2-4-6-7;1-3-2/h20-22,24-25,28-30H,12-19H2,1-11H3,(H,33,41)(H,34,42);2-6H,1H3;3H2,1-2H3.
What are the key properties of 2-(dimethylamino)-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(2-oxobutylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane;toluene?
2-(dimethylamino)-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(2-oxobutylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane;toluene has a molecular weight of 762.09 g/mol, XLogP of 5.12, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(2-oxobutylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide;propane;toluene is sourced from PubChem (CID 171833940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).