4-[[1-[[1-[[1-[2-[6-(1-carbamoyl-2-phenylcyclopropyl)-1-methoxy-2-methyl-3-oxohexyl]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]-methylamino]butanoic acid

C47H77N5O9 — CID 123179115

IUPAC4-[[1-[[1-[[1-[2-[6-(1-carbamoyl-2-phenylcyclopropyl)-1-methoxy-2-methyl-3-oxohexyl]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]-methylamino]butanoic acid
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)CCCC1(C(N)=O)CC1c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCC(=O)O)C(C)C
InChIInChI=1S/C47H77N5O9/c1-12-31(6)42(51(9)45(58)40(29(2)3)49-44(57)41(30(4)5)50(8)25-18-23-39(55)56)37(60-10)27-38(54)52-26-17-21-35(52)43(61-11)32(7)36(53)22-16-24-47(46(48)59)28-34(47)33-19-14-13-15-20-33/h13-15,19-20,29-32,34-35,37,40-43H,12,16-18,21-28H2,1-11H3,(H2,48,59)(H,49,57)(H,55,56)
InChIKeyVXDXQQWUDOCTMD-UHFFFAOYSA-N
MW856.16 g/mol
LogP5.27
Rot. Bonds27

About 4-[[1-[[1-[[1-[2-[6-(1-carbamoyl-2-phenylcyclopropyl)-1-methoxy-2-methyl-3-oxohexyl]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]-methylamino]butanoic acid

4-[[1-[[1-[[1-[2-[6-(1-carbamoyl-2-phenylcyclopropyl)-1-methoxy-2-methyl-3-oxohexyl]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]-methylamino]butanoic acid (PubChem CID 123179115) has the molecular formula C47H77N5O9 and a molecular weight of 856.16 g/mol. Its IUPAC name is 4-[[1-[[1-[[1-[2-[6-(1-carbamoyl-2-phenylcyclopropyl)-1-methoxy-2-methyl-3-oxohexyl]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]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-[[1-[[1-[2-[6-(1-carbamoyl-2-phenylcyclopropyl)-1-methoxy-2-methyl-3-oxohexyl]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]-methylamino]butanoic acid
PubChem CID123179115
Molecular FormulaC47H77N5O9
Molecular Weight856.16 g/mol
Exact Mass855.57
IUPAC Name4-[[1-[[1-[[1-[2-[6-(1-carbamoyl-2-phenylcyclopropyl)-1-methoxy-2-methyl-3-oxohexyl]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]-methylamino]butanoic acid
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)CCCC1(C(N)=O)CC1c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCC(=O)O)C(C)C
InChIInChI=1S/C47H77N5O9/c1-12-31(6)42(51(9)45(58)40(29(2)3)49-44(57)41(30(4)5)50(8)25-18-23-39(55)56)37(60-10)27-38(54)52-26-17-21-35(52)43(61-11)32(7)36(53)22-16-24-47(46(48)59)28-34(47)33-19-14-13-15-20-33/h13-15,19-20,29-32,34-35,37,40-43H,12,16-18,21-28H2,1-11H3,(H2,48,59)(H,49,57)(H,55,56)
InChIKeyVXDXQQWUDOCTMD-UHFFFAOYSA-N
XLogP5.27
TPSA188.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.16
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[1-[[1-[[1-[2-[6-(1-carbamoyl-2-phenylcyclopropyl)-1-methoxy-2-methyl-3-oxohexyl]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]-methylamino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-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]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
CID 71004085
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
2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]propyl-methylamino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-6-[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 123830155
4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenyl-3-phenylmethoxypropan-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 56952078
4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]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 56952595
4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(1-adamantylmethoxy)-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]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
CID 56952077
4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(Z,2S)-1,4-diphenylbut-3-en-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]-methylamino]butanoic acid
CID 66547905
4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[1-(oxazinan-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]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 138691709
2-[[2-[3-aminopropyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 123251895
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[3-(dimethylamino)propyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 118477093
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-[methyl-[4-(methylamino)butyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 126596130
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[3-(propan-2-ylamino)propyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 139459392

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[1-[[1-[2-[6-(1-carbamoyl-2-phenylcyclopropyl)-1-methoxy-2-methyl-3-oxohexyl]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]-methylamino]butanoic acid?
The IUPAC name of 4-[[1-[[1-[[1-[2-[6-(1-carbamoyl-2-phenylcyclopropyl)-1-methoxy-2-methyl-3-oxohexyl]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]-methylamino]butanoic acid (CID 123179115) is 4-[[1-[[1-[[1-[2-[6-(1-carbamoyl-2-phenylcyclopropyl)-1-methoxy-2-methyl-3-oxohexyl]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]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[1-[[1-[[1-[2-[6-(1-carbamoyl-2-phenylcyclopropyl)-1-methoxy-2-methyl-3-oxohexyl]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]-methylamino]butanoic acid?
The canonical SMILES for 4-[[1-[[1-[[1-[2-[6-(1-carbamoyl-2-phenylcyclopropyl)-1-methoxy-2-methyl-3-oxohexyl]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]-methylamino]butanoic acid is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)CCCC1(C(N)=O)CC1c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[[1-[[1-[[1-[2-[6-(1-carbamoyl-2-phenylcyclopropyl)-1-methoxy-2-methyl-3-oxohexyl]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]-methylamino]butanoic acid?
The InChIKey is VXDXQQWUDOCTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H77N5O9/c1-12-31(6)42(51(9)45(58)40(29(2)3)49-44(57)41(30(4)5)50(8)25-18-23-39(55)56)37(60-10)27-38(54)52-26-17-21-35(52)43(61-11)32(7)36(53)22-16-24-47(46(48)59)28-34(47)33-19-14-13-15-20-33/h13-15,19-20,29-32,34-35,37,40-43H,12,16-18,21-28H2,1-11H3,(H2,48,59)(H,49,57)(H,55,56).
What are the key properties of 4-[[1-[[1-[[1-[2-[6-(1-carbamoyl-2-phenylcyclopropyl)-1-methoxy-2-methyl-3-oxohexyl]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]-methylamino]butanoic acid?
4-[[1-[[1-[[1-[2-[6-(1-carbamoyl-2-phenylcyclopropyl)-1-methoxy-2-methyl-3-oxohexyl]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]-methylamino]butanoic acid has a molecular weight of 856.16 g/mol, XLogP of 5.27, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[1-[[1-[2-[6-(1-carbamoyl-2-phenylcyclopropyl)-1-methoxy-2-methyl-3-oxohexyl]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]-methylamino]butanoic acid is sourced from PubChem (CID 123179115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).