ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-7-oxohept-2-enoate

C28H35FN4O8 — CID 6476893

IUPACethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)OC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
InChIInChI=1S/C28H35FN4O8/c1-5-39-24(35)13-11-20(10-12-23(30)34)31-27(37)22(15-18-6-8-19(29)9-7-18)40-28(38)25(16(2)3)32-26(36)21-14-17(4)41-33-21/h6-9,11,13-14,16,20,22,25H,5,10,12,15H2,1-4H3,(H2,30,34)(H,31,37)(H,32,36)/b13-11+/t20-,22-,25-/m0/s1
InChIKeyYJFMXXPPIPGSGB-OBOJWRGTSA-N
MW574.61 g/mol
LogP1.90
Rot. Bonds15

About ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-7-oxohept-2-enoate (PubChem CID 6476893) has the molecular formula C28H35FN4O8 and a molecular weight of 574.61 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-7-oxohept-2-enoate
PubChem CID6476893
Molecular FormulaC28H35FN4O8
Molecular Weight574.61 g/mol
Exact Mass574.24
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)OC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
InChIInChI=1S/C28H35FN4O8/c1-5-39-24(35)13-11-20(10-12-23(30)34)31-27(37)22(15-18-6-8-19(29)9-7-18)40-28(38)25(16(2)3)32-26(36)21-14-17(4)41-33-21/h6-9,11,13-14,16,20,22,25H,5,10,12,15H2,1-4H3,(H2,30,34)(H,31,37)(H,32,36)/b13-11+/t20-,22-,25-/m0/s1
InChIKeyYJFMXXPPIPGSGB-OBOJWRGTSA-N
XLogP1.90
TPSA179.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.61
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-7-oxohept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-7-oxohept-2-enoate (CID 6476893) is ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)OC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is YJFMXXPPIPGSGB-OBOJWRGTSA-N. The full InChI is InChI=1S/C28H35FN4O8/c1-5-39-24(35)13-11-20(10-12-23(30)34)31-27(37)22(15-18-6-8-19(29)9-7-18)40-28(38)25(16(2)3)32-26(36)21-14-17(4)41-33-21/h6-9,11,13-14,16,20,22,25H,5,10,12,15H2,1-4H3,(H2,30,34)(H,31,37)(H,32,36)/b13-11+/t20-,22-,25-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 574.61 g/mol, XLogP of 1.90, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 6476893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).