benzyl (E,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

C36H41FN4O7 — CID 127051807

IUPACbenzyl (E,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
SMILESCc1cc(C(=O)N[C@H](C(=O)C[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C/C(=O)OCc2ccccc2)C[C@@H]2CCNC2=O)C(C)C)no1
InChIInChI=1S/C36H41FN4O7/c1-22(2)33(40-36(46)30-17-23(3)48-41-30)31(42)20-27(18-24-9-11-28(37)12-10-24)35(45)39-29(19-26-15-16-38-34(26)44)13-14-32(43)47-21-25-7-5-4-6-8-25/h4-14,17,22,26-27,29,33H,15-16,18-21H2,1-3H3,(H,38,44)(H,39,45)(H,40,46)/b14-13+/t26-,27+,29+,33-/m0/s1
InChIKeyAVCVLOCVVOAUFD-ZDUBGRISSA-N
MW660.74 g/mol
LogP4.01
Rot. Bonds16

About benzyl (E,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

benzyl (E,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 (PubChem CID 127051807) has the molecular formula C36H41FN4O7 and a molecular weight of 660.74 g/mol. Its IUPAC name is benzyl (E,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.

Molecular Properties

Compound Namebenzyl (E,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
PubChem CID127051807
Molecular FormulaC36H41FN4O7
Molecular Weight660.74 g/mol
Exact Mass660.30
IUPAC Namebenzyl (E,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
SMILESCc1cc(C(=O)N[C@H](C(=O)C[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C/C(=O)OCc2ccccc2)C[C@@H]2CCNC2=O)C(C)C)no1
InChIInChI=1S/C36H41FN4O7/c1-22(2)33(40-36(46)30-17-23(3)48-41-30)31(42)20-27(18-24-9-11-28(37)12-10-24)35(45)39-29(19-26-15-16-38-34(26)44)13-14-32(43)47-21-25-7-5-4-6-8-25/h4-14,17,22,26-27,29,33H,15-16,18-21H2,1-3H3,(H,38,44)(H,39,45)(H,40,46)/b14-13+/t26-,27+,29+,33-/m0/s1
InChIKeyAVCVLOCVVOAUFD-ZDUBGRISSA-N
XLogP4.01
TPSA156.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.74
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl (E,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 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-cyclohexyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093785
N-cyclopentyl-5-(4-fluorophenyl)isoxazole-3-carboxamide
CID 17252686
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)-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
(S)-benzyl 2-((S)-2-(5-phenylisoxazole-3-carbonyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 10096395
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

Frequently Asked Questions

What is the IUPAC name of benzyl (E,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?
The IUPAC name of benzyl (E,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 127051807) is benzyl (E,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.
What is the SMILES notation for benzyl (E,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?
The canonical SMILES for benzyl (E,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 is Cc1cc(C(=O)N[C@H](C(=O)C[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C/C(=O)OCc2ccccc2)C[C@@H]2CCNC2=O)C(C)C)no1.
What is the InChIKey of benzyl (E,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?
The InChIKey is AVCVLOCVVOAUFD-ZDUBGRISSA-N. The full InChI is InChI=1S/C36H41FN4O7/c1-22(2)33(40-36(46)30-17-23(3)48-41-30)31(42)20-27(18-24-9-11-28(37)12-10-24)35(45)39-29(19-26-15-16-38-34(26)44)13-14-32(43)47-21-25-7-5-4-6-8-25/h4-14,17,22,26-27,29,33H,15-16,18-21H2,1-3H3,(H,38,44)(H,39,45)(H,40,46)/b14-13+/t26-,27+,29+,33-/m0/s1.
What are the key properties of benzyl (E,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?
benzyl (E,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 has a molecular weight of 660.74 g/mol, XLogP of 4.01, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E,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 is sourced from PubChem (CID 127051807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).