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

C29H36FN5O8 — CID 59728769

IUPACethyl (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
SMILESCCOC(=O)/C=C/[C@H](CC1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)O
InChIInChI=1S/C29H36FN5O8/c1-4-42-24(37)10-9-21(15-19-11-12-31-26(19)38)32-27(39)22(14-18-5-7-20(30)8-6-18)33-29(41)25(17(3)36)34-28(40)23-13-16(2)43-35-23/h5-10,13,17,19,21-22,25,36H,4,11-12,14-15H2,1-3H3,(H,31,38)(H,32,39)(H,33,41)(H,34,40)/b10-9+/t17?,19?,21-,22+,25+/m1/s1
InChIKeyRLGUAADXGLHAEF-OOENPDJASA-N
MW601.63 g/mol
LogP0.46
Rot. Bonds14

About 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

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 (PubChem CID 59728769) has the molecular formula C29H36FN5O8 and a molecular weight of 601.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID59728769
Molecular FormulaC29H36FN5O8
Molecular Weight601.63 g/mol
Exact Mass601.25
IUPAC Nameethyl (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
SMILESCCOC(=O)/C=C/[C@H](CC1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)O
InChIInChI=1S/C29H36FN5O8/c1-4-42-24(37)10-9-21(15-19-11-12-31-26(19)38)32-27(39)22(14-18-5-7-20(30)8-6-18)33-29(41)25(17(3)36)34-28(40)23-13-16(2)43-35-23/h5-10,13,17,19,21-22,25,36H,4,11-12,14-15H2,1-3H3,(H,31,38)(H,32,39)(H,33,41)(H,34,40)/b10-9+/t17?,19?,21-,22+,25+/m1/s1
InChIKeyRLGUAADXGLHAEF-OOENPDJASA-N
XLogP0.46
TPSA188.96 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.63
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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)-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-[[(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)-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
N-[(2S)-1-[[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopiperidin-3-yl]pent-3-en-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 58593528
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 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
N-[(2S)-1-[[(E,2S)-4-cyano-1-[(3S)-2-oxopiperidin-3-yl]but-3-en-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 155557855
CID 59120379
CID 59120379
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
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-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 143078342

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C=C/[C@H](CC1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)O.
What is the InChIKey of 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?
The InChIKey is RLGUAADXGLHAEF-OOENPDJASA-N. The full InChI is InChI=1S/C29H36FN5O8/c1-4-42-24(37)10-9-21(15-19-11-12-31-26(19)38)32-27(39)22(14-18-5-7-20(30)8-6-18)33-29(41)25(17(3)36)34-28(40)23-13-16(2)43-35-23/h5-10,13,17,19,21-22,25,36H,4,11-12,14-15H2,1-3H3,(H,31,38)(H,32,39)(H,33,41)(H,34,40)/b10-9+/t17?,19?,21-,22+,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 601.63 g/mol, XLogP of 0.46, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59728769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).