ethyl (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate

C28H51N3O4 — CID 91365640

IUPACethyl (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]-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(CC)(CC)NC(C)C)C1CCCCC1
InChIInChI=1S/C28H51N3O4/c1-10-28(11-2,30-20(6)7)27(34)29-24(22-16-14-13-15-17-22)25(32)31(9)23(19(4)5)18-21(8)26(33)35-12-3/h18-20,22-24,30H,10-17H2,1-9H3,(H,29,34)/t23-,24+/m1/s1
InChIKeyVOQPXSSWQMYVRH-RPWUZVMVSA-N
MW493.73 g/mol
LogP4.60
Rot. Bonds13

About ethyl (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 91365640) has the molecular formula C28H51N3O4 and a molecular weight of 493.73 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID91365640
Molecular FormulaC28H51N3O4
Molecular Weight493.73 g/mol
Exact Mass493.39
IUPAC Nameethyl (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]-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(CC)(CC)NC(C)C)C1CCCCC1
InChIInChI=1S/C28H51N3O4/c1-10-28(11-2,30-20(6)7)27(34)29-24(22-16-14-13-15-17-22)25(32)31(9)23(19(4)5)18-21(8)26(33)35-12-3/h18-20,22-24,30H,10-17H2,1-9H3,(H,29,34)/t23-,24+/m1/s1
InChIKeyVOQPXSSWQMYVRH-RPWUZVMVSA-N
XLogP4.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.73
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate with MolForge

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Related Compounds

ethyl (4S)-4-[[(2S)-2-cyclopentyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91118565
(4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91159029
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-[[2-[[2-cyclopropyl-2-(methylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 142814186
ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031938
ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031967
ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 89283222
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91386715
ethyl (E)-4-[[3,3-dimethyl-2-[[(2S)-piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 66595387
ethyl (4S)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123230146
(E,4S)-4-[[(2S)-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58649961
ethyl (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate
CID 91538257

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 91365640) is ethyl (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]-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(CC)(CC)NC(C)C)C1CCCCC1.
What is the InChIKey of ethyl (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is VOQPXSSWQMYVRH-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H51N3O4/c1-10-28(11-2,30-20(6)7)27(34)29-24(22-16-14-13-15-17-22)25(32)31(9)23(19(4)5)18-21(8)26(33)35-12-3/h18-20,22-24,30H,10-17H2,1-9H3,(H,29,34)/t23-,24+/m1/s1.
What are the key properties of ethyl (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 493.73 g/mol, XLogP of 4.60, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 91365640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).