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

C33H44FN5O7 — CID 85124459

IUPACethyl 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
SMILESCCOC(=O)C=CC(CC1CCCNC1=O)NC(=O)C(Cc1ccc(F)cc1)N(C)C(=O)C(CC(C)C)NC(=O)c1cc(C)on1
InChIInChI=1S/C33H44FN5O7/c1-6-45-29(40)14-13-25(19-23-8-7-15-35-30(23)41)36-32(43)28(18-22-9-11-24(34)12-10-22)39(5)33(44)27(16-20(2)3)37-31(42)26-17-21(4)46-38-26/h9-14,17,20,23,25,27-28H,6-8,15-16,18-19H2,1-5H3,(H,35,41)(H,36,43)(H,37,42)
InChIKeyMGLHEPMYZIOKRX-UHFFFAOYSA-N
MW641.74 g/mol
LogP2.86
Rot. Bonds15

About 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

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 (PubChem CID 85124459) has the molecular formula C33H44FN5O7 and a molecular weight of 641.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID85124459
Molecular FormulaC33H44FN5O7
Molecular Weight641.74 g/mol
Exact Mass641.32
IUPAC Nameethyl 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
SMILESCCOC(=O)C=CC(CC1CCCNC1=O)NC(=O)C(Cc1ccc(F)cc1)N(C)C(=O)C(CC(C)C)NC(=O)c1cc(C)on1
InChIInChI=1S/C33H44FN5O7/c1-6-45-29(40)14-13-25(19-23-8-7-15-35-30(23)41)36-32(43)28(18-22-9-11-24(34)12-10-22)39(5)33(44)27(16-20(2)3)37-31(42)26-17-21(4)46-38-26/h9-14,17,20,23,25,27-28H,6-8,15-16,18-19H2,1-5H3,(H,35,41)(H,36,43)(H,37,42)
InChIKeyMGLHEPMYZIOKRX-UHFFFAOYSA-N
XLogP2.86
TPSA159.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.74
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Rupintrivir
CID 6440352
(E)-(4S,6S)-8-Methyl-6-((S)-3-methyl-2-((S)-2-((5-methyl-isoxazole-3-carbonyl)-amino)-propionylamino)-butyrylamino)-5-oxo-4-((R)-2-oxo-pyrrolidin-3-ylmethyl)-non-2-enoic acid benzyl ester
CID 6323191
ethyl (2E,4S)-4-[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)formamido]butanamido]propanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476897
(1S,5S)-4-((S)-3-(3,4-Difluoro-phenyl)-2-{3-[(5-methyl-isoxazole-3-carbonyl)-amino]-2-oxo-2H-pyridin-1-yl}-propionylamino)-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester
CID 6477670
(E)-(S)-4-{(2R,5S)-2-(4-Fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-((S)-2-oxo-piperidin-3-yl)-pent-2-enoic acid ethyl ester
CID 6478231
N-[3-(4-morpholinyl)propyl]-5-phenyl-3-isoxazolecarboxamide
CID 2217157
N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 127040522
N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
CID 139209090
N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
CID 139209092
4-{2-(4-Fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-(2-oxo-pyrrolidin-3-YL)-pentanoic acid ethyl ester
CID 6323208
ethyl (4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 5483090
N-cyclohexyl-5-(4-fluorophenyl)-3-isoxazolecarboxamide
CID 15992620

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C=CC(CC1CCCNC1=O)NC(=O)C(Cc1ccc(F)cc1)N(C)C(=O)C(CC(C)C)NC(=O)c1cc(C)on1.
What is the InChIKey of 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?
The InChIKey is MGLHEPMYZIOKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FN5O7/c1-6-45-29(40)14-13-25(19-23-8-7-15-35-30(23)41)36-32(43)28(18-22-9-11-24(34)12-10-22)39(5)33(44)27(16-20(2)3)37-31(42)26-17-21(4)46-38-26/h9-14,17,20,23,25,27-28H,6-8,15-16,18-19H2,1-5H3,(H,35,41)(H,36,43)(H,37,42).
What are the key properties of 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?
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 has a molecular weight of 641.74 g/mol, XLogP of 2.86, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 85124459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).