ethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C26H49N3O4 — CID 142813439

IUPACethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)C(CC)(CC)NC(C)CC)C(C)C
InChIInChI=1S/C26H49N3O4/c1-12-20(10)28-26(13-2,14-3)25(32)27-22(18(7)8)23(30)29(11)21(17(5)6)16-19(9)24(31)33-15-4/h16-18,20-22,28H,12-15H2,1-11H3,(H,27,32)/b19-16+/t20?,21-,22?/m1/s1
InChIKeyVKSDOWOJRYBQOK-NXDPMLGDSA-N
MW467.70 g/mol
LogP4.07
Rot. Bonds14

About ethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 142813439) has the molecular formula C26H49N3O4 and a molecular weight of 467.70 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID142813439
Molecular FormulaC26H49N3O4
Molecular Weight467.70 g/mol
Exact Mass467.37
IUPAC Nameethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)C(CC)(CC)NC(C)CC)C(C)C
InChIInChI=1S/C26H49N3O4/c1-12-20(10)28-26(13-2,14-3)25(32)27-22(18(7)8)23(30)29(11)21(17(5)6)16-19(9)24(31)33-15-4/h16-18,20-22,28H,12-15H2,1-11H3,(H,27,32)/b19-16+/t20?,21-,22?/m1/s1
InChIKeyVKSDOWOJRYBQOK-NXDPMLGDSA-N
XLogP4.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.70
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[2-[[2-ethyl-2-(pentan-3-ylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 142814059
ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 89283222
ethyl (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91365640
ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031938
ethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 148563130
ethyl (E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[2-(methylamino)-2-phenylbutanoyl]amino]butanoyl]amino]hex-2-enoate
CID 21031911
(4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90728445
ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031967
ethyl (4S)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123230146
ethyl (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 21031981
ethyl (4S)-4-[[(2S)-2-cyclopentyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91118565
ethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 58650531

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 142813439) is ethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)C(CC)(CC)NC(C)CC)C(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is VKSDOWOJRYBQOK-NXDPMLGDSA-N. The full InChI is InChI=1S/C26H49N3O4/c1-12-20(10)28-26(13-2,14-3)25(32)27-22(18(7)8)23(30)29(11)21(17(5)6)16-19(9)24(31)33-15-4/h16-18,20-22,28H,12-15H2,1-11H3,(H,27,32)/b19-16+/t20?,21-,22?/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 467.70 g/mol, XLogP of 4.07, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 142813439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).