[(2S)-1-[[(2S)-1-[[(3S)-6-methoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-trimethylazanium

C33H53N4O4+ — CID 91079325

IUPAC[(2S)-1-[[(2S)-1-[[(3S)-6-methoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-trimethylazanium
SMILESCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)(C)c1cn(C)c2ccccc12)[N+](C)(C)C)C(C)(C)C
InChIInChI=1S/C33H52N4O4/c1-21(2)26(19-22(3)31(40)41-14)36(10)30(39)27(32(4,5)6)34-29(38)28(37(11,12)13)33(7,8)24-20-35(9)25-18-16-15-17-23(24)25/h15-21,26-28H,1-14H3/p+1/t26-,27-,28-/m1/s1
InChIKeyMUGDKGYWGXVGBS-JCYYIGJDSA-O
MW569.81 g/mol
LogP4.66
Rot. Bonds10

About [(2S)-1-[[(2S)-1-[[(3S)-6-methoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-trimethylazanium

[(2S)-1-[[(2S)-1-[[(3S)-6-methoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-trimethylazanium (PubChem CID 91079325) has the molecular formula C33H53N4O4+ and a molecular weight of 569.81 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[[(3S)-6-methoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-1-[[(3S)-6-methoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-trimethylazanium
PubChem CID91079325
Molecular FormulaC33H53N4O4+
Molecular Weight569.81 g/mol
Exact Mass569.41
IUPAC Name[(2S)-1-[[(2S)-1-[[(3S)-6-methoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-trimethylazanium
SMILESCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)(C)c1cn(C)c2ccccc12)[N+](C)(C)C)C(C)(C)C
InChIInChI=1S/C33H52N4O4/c1-21(2)26(19-22(3)31(40)41-14)36(10)30(39)27(32(4,5)6)34-29(38)28(37(11,12)13)33(7,8)24-20-35(9)25-18-16-15-17-23(24)25/h15-21,26-28H,1-14H3/p+1/t26-,27-,28-/m1/s1
InChIKeyMUGDKGYWGXVGBS-JCYYIGJDSA-O
XLogP4.66
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.81
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2S)-1-[[(2S)-1-[[(3S)-6-methoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-trimethylazanium with MolForge

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Related Compounds

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 5352092
(3R)-3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoic acid
CID 155042889
(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 155038678
(2R)-2-[[(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanedioic acid
CID 167137424
2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid
CID 175036842
(E)-2,5-dimethyl-4-[methyl-[(2R)-3-methyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid
CID 58649964
(E,4S)-N-(5-aminopentyl)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
CID 167137536
(2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid
CID 164745413
(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]-3-phenylpropanoyl]amino]hex-2-enoic acid
CID 58822368
(4R)-4-[[(E)-4-[[(2S)-2-[[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]-3-methyl-3-(1-methylindol-3-yl)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 154932333
(2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid
CID 164745414
(2R)-6-amino-2-[[(4R)-4-carboxy-4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]butanoyl]amino]hexanoic acid
CID 155042886

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[[(3S)-6-methoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-trimethylazanium?
The IUPAC name of [(2S)-1-[[(2S)-1-[[(3S)-6-methoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-trimethylazanium (CID 91079325) is [(2S)-1-[[(2S)-1-[[(3S)-6-methoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-trimethylazanium.
What is the SMILES notation for [(2S)-1-[[(2S)-1-[[(3S)-6-methoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-trimethylazanium?
The canonical SMILES for [(2S)-1-[[(2S)-1-[[(3S)-6-methoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-trimethylazanium is COC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)(C)c1cn(C)c2ccccc12)[N+](C)(C)C)C(C)(C)C.
What is the InChIKey of [(2S)-1-[[(2S)-1-[[(3S)-6-methoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-trimethylazanium?
The InChIKey is MUGDKGYWGXVGBS-JCYYIGJDSA-O. The full InChI is InChI=1S/C33H52N4O4/c1-21(2)26(19-22(3)31(40)41-14)36(10)30(39)27(32(4,5)6)34-29(38)28(37(11,12)13)33(7,8)24-20-35(9)25-18-16-15-17-23(24)25/h15-21,26-28H,1-14H3/p+1/t26-,27-,28-/m1/s1.
What are the key properties of [(2S)-1-[[(2S)-1-[[(3S)-6-methoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-trimethylazanium?
[(2S)-1-[[(2S)-1-[[(3S)-6-methoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-trimethylazanium has a molecular weight of 569.81 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-1-[[(3S)-6-methoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-methyl-3-(1-methylindol-3-yl)-1-oxobutan-2-yl]-trimethylazanium is sourced from PubChem (CID 91079325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).