ethyl (E)-6-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-8-methyl-5-oxo-4-[[(3R)-2-oxopyrrolidin-3-yl]methyl]non-2-enoate

C32H48N4O8 — CID 166708400

IUPACethyl (E)-6-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-8-methyl-5-oxo-4-[[(3R)-2-oxopyrrolidin-3-yl]methyl]non-2-enoate
SMILESCCOC(=O)/C=C/C(C[C@@H]1CCNC1=O)C(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)c1ccco1)C(C)C)C(C)C
InChIInChI=1S/C32H48N4O8/c1-8-43-25(37)12-11-21(17-22-13-14-33-29(22)39)28(38)23(16-18(2)3)34-31(41)26(19(4)5)36-32(42)27(20(6)7)35-30(40)24-10-9-15-44-24/h9-12,15,18-23,26-27H,8,13-14,16-17H2,1-7H3,(H,33,39)(H,34,41)(H,35,40)(H,36,42)/b12-11+/t21?,22-,23?,26?,27?/m0/s1
InChIKeyDAWSXTAJCHDBFP-HMXJBLOXSA-N
MW616.76 g/mol
LogP2.54
Rot. Bonds17

About ethyl (E)-6-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-8-methyl-5-oxo-4-[[(3R)-2-oxopyrrolidin-3-yl]methyl]non-2-enoate

ethyl (E)-6-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-8-methyl-5-oxo-4-[[(3R)-2-oxopyrrolidin-3-yl]methyl]non-2-enoate (PubChem CID 166708400) has the molecular formula C32H48N4O8 and a molecular weight of 616.76 g/mol. Its IUPAC name is ethyl (E)-6-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-8-methyl-5-oxo-4-[[(3R)-2-oxopyrrolidin-3-yl]methyl]non-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-8-methyl-5-oxo-4-[[(3R)-2-oxopyrrolidin-3-yl]methyl]non-2-enoate
PubChem CID166708400
Molecular FormulaC32H48N4O8
Molecular Weight616.76 g/mol
Exact Mass616.35
IUPAC Nameethyl (E)-6-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-8-methyl-5-oxo-4-[[(3R)-2-oxopyrrolidin-3-yl]methyl]non-2-enoate
SMILESCCOC(=O)/C=C/C(C[C@@H]1CCNC1=O)C(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)c1ccco1)C(C)C)C(C)C
InChIInChI=1S/C32H48N4O8/c1-8-43-25(37)12-11-21(17-22-13-14-33-29(22)39)28(38)23(16-18(2)3)34-31(41)26(19(4)5)36-32(42)27(20(6)7)35-30(40)24-10-9-15-44-24/h9-12,15,18-23,26-27H,8,13-14,16-17H2,1-7H3,(H,33,39)(H,34,41)(H,35,40)(H,36,42)/b12-11+/t21?,22-,23?,26?,27?/m0/s1
InChIKeyDAWSXTAJCHDBFP-HMXJBLOXSA-N
XLogP2.54
TPSA172.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.76
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E)-6-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-8-methyl-5-oxo-4-[[(3R)-2-oxopyrrolidin-3-yl]methyl]non-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11226967
(3S)-4-[[(2S)-1-[[(2S)-5-ethoxy-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 90869130
ethyl (4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91060707
ethyl (4S)-4-[[(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91356750
ethyl (E,4S)-4-[[(2S)-2-[[(2R)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11296370
ethyl (E,4S)-4-[[(2S)-2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 143078342
benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 143239745
benzyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(3-pyridin-2-ylbenzoyl)amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 171526087
ethyl (E,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 177374260
ethyl (E,4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 137348351
ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-(tritylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11377866
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-phenylacetyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 5288161

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-8-methyl-5-oxo-4-[[(3R)-2-oxopyrrolidin-3-yl]methyl]non-2-enoate?
The IUPAC name of ethyl (E)-6-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-8-methyl-5-oxo-4-[[(3R)-2-oxopyrrolidin-3-yl]methyl]non-2-enoate (CID 166708400) is ethyl (E)-6-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-8-methyl-5-oxo-4-[[(3R)-2-oxopyrrolidin-3-yl]methyl]non-2-enoate.
What is the SMILES notation for ethyl (E)-6-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-8-methyl-5-oxo-4-[[(3R)-2-oxopyrrolidin-3-yl]methyl]non-2-enoate?
The canonical SMILES for ethyl (E)-6-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-8-methyl-5-oxo-4-[[(3R)-2-oxopyrrolidin-3-yl]methyl]non-2-enoate is CCOC(=O)/C=C/C(C[C@@H]1CCNC1=O)C(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)c1ccco1)C(C)C)C(C)C.
What is the InChIKey of ethyl (E)-6-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-8-methyl-5-oxo-4-[[(3R)-2-oxopyrrolidin-3-yl]methyl]non-2-enoate?
The InChIKey is DAWSXTAJCHDBFP-HMXJBLOXSA-N. The full InChI is InChI=1S/C32H48N4O8/c1-8-43-25(37)12-11-21(17-22-13-14-33-29(22)39)28(38)23(16-18(2)3)34-31(41)26(19(4)5)36-32(42)27(20(6)7)35-30(40)24-10-9-15-44-24/h9-12,15,18-23,26-27H,8,13-14,16-17H2,1-7H3,(H,33,39)(H,34,41)(H,35,40)(H,36,42)/b12-11+/t21?,22-,23?,26?,27?/m0/s1.
What are the key properties of ethyl (E)-6-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-8-methyl-5-oxo-4-[[(3R)-2-oxopyrrolidin-3-yl]methyl]non-2-enoate?
ethyl (E)-6-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-8-methyl-5-oxo-4-[[(3R)-2-oxopyrrolidin-3-yl]methyl]non-2-enoate has a molecular weight of 616.76 g/mol, XLogP of 2.54, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-8-methyl-5-oxo-4-[[(3R)-2-oxopyrrolidin-3-yl]methyl]non-2-enoate is sourced from PubChem (CID 166708400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).