ethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C27H50N2O4 — CID 148563130

IUPACethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCCCC(CC)(CC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)OCC)C(C)C)[C@@H](C)CC
InChIInChI=1S/C27H50N2O4/c1-11-16-17-27(13-3,14-4)26(32)28-23(20(8)12-2)24(30)29(10)22(19(6)7)18-21(9)25(31)33-15-5/h18-20,22-23H,11-17H2,1-10H3,(H,28,32)/b21-18+/t20-,22+,23-/m0/s1
InChIKeyMVJUSXFRNYRAPG-JBSGCLPBSA-N
MW466.71 g/mol
LogP5.51
Rot. Bonds15

About ethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 148563130) has the molecular formula C27H50N2O4 and a molecular weight of 466.71 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID148563130
Molecular FormulaC27H50N2O4
Molecular Weight466.71 g/mol
Exact Mass466.38
IUPAC Nameethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCCCC(CC)(CC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)OCC)C(C)C)[C@@H](C)CC
InChIInChI=1S/C27H50N2O4/c1-11-16-17-27(13-3,14-4)26(32)28-23(20(8)12-2)24(30)29(10)22(19(6)7)18-21(9)25(31)33-15-5/h18-20,22-23H,11-17H2,1-10H3,(H,28,32)/b21-18+/t20-,22+,23-/m0/s1
InChIKeyMVJUSXFRNYRAPG-JBSGCLPBSA-N
XLogP5.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 89283222
ethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 142813439
ethyl (E)-4-[[(2S)-2-[(2,2-diethyl-4-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 159983853
ethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 160624218
ethyl (E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[2-(methylamino)-2-phenylbutanoyl]amino]butanoyl]amino]hex-2-enoate
CID 21031911
ethyl (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 21031981
ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoate
CID 91305002
ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]hex-2-enoate
CID 91397151
ethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 58650531
ethyl (4S)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123230146
(4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91447782
ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031938

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 148563130) is ethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCCCC(CC)(CC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)OCC)C(C)C)[C@@H](C)CC.
What is the InChIKey of ethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is MVJUSXFRNYRAPG-JBSGCLPBSA-N. The full InChI is InChI=1S/C27H50N2O4/c1-11-16-17-27(13-3,14-4)26(32)28-23(20(8)12-2)24(30)29(10)22(19(6)7)18-21(9)25(31)33-15-5/h18-20,22-23H,11-17H2,1-10H3,(H,28,32)/b21-18+/t20-,22+,23-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 466.71 g/mol, XLogP of 5.51, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 148563130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).