ethyl (E,4S)-4-[[(2R,4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C37H56N4O7Si — CID 11693286

IUPACethyl (E,4S)-4-[[(2R,4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(=O)c1cc(C)on1)C(C)C
InChIInChI=1S/C37H56N4O7Si/c1-10-46-32(42)17-16-29(22-27-18-19-38-34(27)43)39-35(44)28(21-26-14-12-11-13-15-26)23-31(48-49(8,9)37(5,6)7)33(24(2)3)40-36(45)30-20-25(4)47-41-30/h11-17,20,24,27-29,31,33H,10,18-19,21-23H2,1-9H3,(H,38,43)(H,39,44)(H,40,45)/b17-16+/t27-,28+,29+,31-,33-/m0/s1
InChIKeyFQXHLMODWZMRIN-DQFWBXGQSA-N
MW696.96 g/mol
LogP5.51
Rot. Bonds17

About ethyl (E,4S)-4-[[(2R,4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (E,4S)-4-[[(2R,4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 11693286) has the molecular formula C37H56N4O7Si and a molecular weight of 696.96 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2R,4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2R,4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID11693286
Molecular FormulaC37H56N4O7Si
Molecular Weight696.96 g/mol
Exact Mass696.39
IUPAC Nameethyl (E,4S)-4-[[(2R,4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(=O)c1cc(C)on1)C(C)C
InChIInChI=1S/C37H56N4O7Si/c1-10-46-32(42)17-16-29(22-27-18-19-38-34(27)43)39-35(44)28(21-26-14-12-11-13-15-26)23-31(48-49(8,9)37(5,6)7)33(24(2)3)40-36(45)30-20-25(4)47-41-30/h11-17,20,24,27-29,31,33H,10,18-19,21-23H2,1-9H3,(H,38,43)(H,39,44)(H,40,45)/b17-16+/t27-,28+,29+,31-,33-/m0/s1
InChIKeyFQXHLMODWZMRIN-DQFWBXGQSA-N
XLogP5.51
TPSA148.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.96
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-4-[[(2R,4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate with MolForge

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Related Compounds

ethyl (E,4S)-4-[[(2R,5R)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 169446224
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6478232
ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R,5S)-6,7,7,7-tetradeuterio-2-[(4-fluorophenyl)methyl]-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-6-(trideuteriomethyl)heptanoyl]amino]pent-2-enoate
CID 171714120
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476896
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 59728769
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-[[(2R,5S)-2-benzyl-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-phenylpent-2-enoate
CID 15959296
ethyl 4-[[3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]propanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 78412248
ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
CID 44578233
ethyl 4-[[3-(4-fluorophenyl)-2-[methyl-[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate
CID 85124459
ethyl (E,4S)-4-[[(2S,4R)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 127049320
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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2R,4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2R,4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 11693286) is ethyl (E,4S)-4-[[(2R,4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2R,4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2R,4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(=O)c1cc(C)on1)C(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2R,4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is FQXHLMODWZMRIN-DQFWBXGQSA-N. The full InChI is InChI=1S/C37H56N4O7Si/c1-10-46-32(42)17-16-29(22-27-18-19-38-34(27)43)39-35(44)28(21-26-14-12-11-13-15-26)23-31(48-49(8,9)37(5,6)7)33(24(2)3)40-36(45)30-20-25(4)47-41-30/h11-17,20,24,27-29,31,33H,10,18-19,21-23H2,1-9H3,(H,38,43)(H,39,44)(H,40,45)/b17-16+/t27-,28+,29+,31-,33-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(2R,4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-[[(2R,4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 696.96 g/mol, XLogP of 5.51, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2R,4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 11693286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).