tert-butyl 4-[(3S)-4-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoate

C34H55N3O6 — CID 137489653

IUPACtert-butyl 4-[(3S)-4-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccc(C(=O)OC(C)(C)C)cc1)C(C)(C)C
InChIInChI=1S/C34H55N3O6/c1-15-42-30(40)22(4)20-25(21(2)3)37(14)29(39)27(32(5,6)7)36-28(38)26(35-13)34(11,12)24-18-16-23(17-19-24)31(41)43-33(8,9)10/h16-21,25-27,35H,15H2,1-14H3,(H,36,38)/b22-20+/t25-,26-,27-/m1/s1
InChIKeyZTLUWBQCHRQAIQ-GUDVDWFASA-N
MW601.83 g/mol
LogP5.03
Rot. Bonds12

About tert-butyl 4-[(3S)-4-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoate

tert-butyl 4-[(3S)-4-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoate (PubChem CID 137489653) has the molecular formula C34H55N3O6 and a molecular weight of 601.83 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-4-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-4-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoate
PubChem CID137489653
Molecular FormulaC34H55N3O6
Molecular Weight601.83 g/mol
Exact Mass601.41
IUPAC Nametert-butyl 4-[(3S)-4-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccc(C(=O)OC(C)(C)C)cc1)C(C)(C)C
InChIInChI=1S/C34H55N3O6/c1-15-42-30(40)22(4)20-25(21(2)3)37(14)29(39)27(32(5,6)7)36-28(38)26(35-13)34(11,12)24-18-16-23(17-19-24)31(41)43-33(8,9)10/h16-21,25-27,35H,15H2,1-14H3,(H,36,38)/b22-20+/t25-,26-,27-/m1/s1
InChIKeyZTLUWBQCHRQAIQ-GUDVDWFASA-N
XLogP5.03
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.83
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(3S)-4-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[[1-[(6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoic acid
CID 175009228
4-[(3S)-4-[[(2S)-1-[[(3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoic acid
CID 175011819
ethyl (4S)-4-[[3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(4-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90767198
ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 10414802
ethyl (4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90999830
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91259700
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 10052231
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-3-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90872184
ethyl (4S)-4-[[2-[[(2R)-3-(3-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91497797
ethyl (4S)-4-[[(2S)-3-(4-methoxyphenyl)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91435201
ethyl (4S)-4-[[(2S)-2-[[(2R)-2-methoxy-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91299846
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-propoxyphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 160834484

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-4-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoate?
The IUPAC name of tert-butyl 4-[(3S)-4-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoate (CID 137489653) is tert-butyl 4-[(3S)-4-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[(3S)-4-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoate?
The canonical SMILES for tert-butyl 4-[(3S)-4-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccc(C(=O)OC(C)(C)C)cc1)C(C)(C)C.
What is the InChIKey of tert-butyl 4-[(3S)-4-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoate?
The InChIKey is ZTLUWBQCHRQAIQ-GUDVDWFASA-N. The full InChI is InChI=1S/C34H55N3O6/c1-15-42-30(40)22(4)20-25(21(2)3)37(14)29(39)27(32(5,6)7)36-28(38)26(35-13)34(11,12)24-18-16-23(17-19-24)31(41)43-33(8,9)10/h16-21,25-27,35H,15H2,1-14H3,(H,36,38)/b22-20+/t25-,26-,27-/m1/s1.
What are the key properties of tert-butyl 4-[(3S)-4-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoate?
tert-butyl 4-[(3S)-4-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoate has a molecular weight of 601.83 g/mol, XLogP of 5.03, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-4-[[(2S)-1-[[(E,3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoate is sourced from PubChem (CID 137489653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).