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

C37H40FN5O7 — CID 15547375

IUPACethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)N(C)C(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cc(C)on1
InChIInChI=1S/C37H40FN5O7/c1-4-49-34(45)19-17-28(16-18-33(39)44)40-36(47)32(21-24-12-14-27(38)15-13-24)43(3)37(48)31(41-35(46)30-20-23(2)50-42-30)22-26-10-7-9-25-8-5-6-11-29(25)26/h5-15,17,19-20,28,31-32H,4,16,18,21-22H2,1-3H3,(H2,39,44)(H,40,47)(H,41,46)/b19-17+/t28-,31-,32-/m0/s1
InChIKeyPIVUKSVVINLOBW-ODKYYKFUSA-N
MW685.75 g/mol
LogP3.56
Rot. Bonds16

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

ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate (PubChem CID 15547375) has the molecular formula C37H40FN5O7 and a molecular weight of 685.75 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
PubChem CID15547375
Molecular FormulaC37H40FN5O7
Molecular Weight685.75 g/mol
Exact Mass685.29
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)N(C)C(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cc(C)on1
InChIInChI=1S/C37H40FN5O7/c1-4-49-34(45)19-17-28(16-18-33(39)44)40-36(47)32(21-24-12-14-27(38)15-13-24)43(3)37(48)31(41-35(46)30-20-23(2)50-42-30)22-26-10-7-9-25-8-5-6-11-29(25)26/h5-15,17,19-20,28,31-32H,4,16,18,21-22H2,1-3H3,(H2,39,44)(H,40,47)(H,41,46)/b19-17+/t28-,31-,32-/m0/s1
InChIKeyPIVUKSVVINLOBW-ODKYYKFUSA-N
XLogP3.56
TPSA173.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.75
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[methyl-[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]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-[methyl-[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate (CID 15547375) is ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)N(C)C(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cc(C)on1.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is PIVUKSVVINLOBW-ODKYYKFUSA-N. The full InChI is InChI=1S/C37H40FN5O7/c1-4-49-34(45)19-17-28(16-18-33(39)44)40-36(47)32(21-24-12-14-27(38)15-13-24)43(3)37(48)31(41-35(46)30-20-23(2)50-42-30)22-26-10-7-9-25-8-5-6-11-29(25)26/h5-15,17,19-20,28,31-32H,4,16,18,21-22H2,1-3H3,(H2,39,44)(H,40,47)(H,41,46)/b19-17+/t28-,31-,32-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 685.75 g/mol, XLogP of 3.56, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[methyl-[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 15547375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).