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

C35H51N3O5 — CID 91435201

IUPACethyl (4S)-4-[[(2S)-3-(4-methoxyphenyl)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(C)(C)c1ccc(OC)cc1
InChIInChI=1S/C35H51N3O5/c1-12-43-33(41)24(4)22-28(23(2)3)38(10)32(40)30(35(7,8)26-18-20-27(42-11)21-19-26)37-31(39)29(36-9)34(5,6)25-16-14-13-15-17-25/h13-23,28-30,36H,12H2,1-11H3,(H,37,39)/t28-,29-,30-/m1/s1
InChIKeyULHUUIWADWBYEL-IDZRBWSNSA-N
MW593.81 g/mol
LogP5.02
Rot. Bonds14

About 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

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 (PubChem CID 91435201) has the molecular formula C35H51N3O5 and a molecular weight of 593.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (4S)-4-[[(2S)-3-(4-methoxyphenyl)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID91435201
Molecular FormulaC35H51N3O5
Molecular Weight593.81 g/mol
Exact Mass593.38
IUPAC Nameethyl (4S)-4-[[(2S)-3-(4-methoxyphenyl)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(C)(C)c1ccc(OC)cc1
InChIInChI=1S/C35H51N3O5/c1-12-43-33(41)24(4)22-28(23(2)3)38(10)32(40)30(35(7,8)26-18-20-27(42-11)21-19-26)37-31(39)29(36-9)34(5,6)25-16-14-13-15-17-25/h13-23,28-30,36H,12H2,1-11H3,(H,37,39)/t28-,29-,30-/m1/s1
InChIKeyULHUUIWADWBYEL-IDZRBWSNSA-N
XLogP5.02
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.81
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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 (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)-2-[[(2R)-2-methoxy-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91299846
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
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
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate
CID 90806802
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)c1ccccc1)C(C)(C)c1ccc(OC)cc1.
What is the InChIKey of 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?
The InChIKey is ULHUUIWADWBYEL-IDZRBWSNSA-N. The full InChI is InChI=1S/C35H51N3O5/c1-12-43-33(41)24(4)22-28(23(2)3)38(10)32(40)30(35(7,8)26-18-20-27(42-11)21-19-26)37-31(39)29(36-9)34(5,6)25-16-14-13-15-17-25/h13-23,28-30,36H,12H2,1-11H3,(H,37,39)/t28-,29-,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 593.81 g/mol, XLogP of 5.02, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91435201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).