methyl (E,6S)-7-[[1-[2-[(7-acetamido-2-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-benzofuran-5-carbonylamino)-7-oxohept-2-enoate

C35H39N5O8 — CID 167290722

IUPACmethyl (E,6S)-7-[[1-[2-[(7-acetamido-2-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-benzofuran-5-carbonylamino)-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1ccc2occc2c1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC2C(NC(C)=O)(C4)C3)c1=O
InChIInChI=1S/C35H39N5O8/c1-20(41)39-35-17-21-14-24(18-35)31(25(35)15-21)38-29(42)19-40-12-5-7-27(34(40)46)37-33(45)26(6-3-4-8-30(43)47-2)36-32(44)23-9-10-28-22(16-23)11-13-48-28/h4-5,7-13,16,21,24-26,31H,3,6,14-15,17-19H2,1-2H3,(H,36,44)(H,37,45)(H,38,42)(H,39,41)/b8-4+/t21?,24?,25?,26-,31?,35?/m0/s1
InChIKeyUCBOQYVTVYNURX-DHOHXGFJSA-N
MW657.72 g/mol
LogP2.65
Rot. Bonds12

About methyl (E,6S)-7-[[1-[2-[(7-acetamido-2-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-benzofuran-5-carbonylamino)-7-oxohept-2-enoate

methyl (E,6S)-7-[[1-[2-[(7-acetamido-2-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-benzofuran-5-carbonylamino)-7-oxohept-2-enoate (PubChem CID 167290722) has the molecular formula C35H39N5O8 and a molecular weight of 657.72 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[2-[(7-acetamido-2-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-benzofuran-5-carbonylamino)-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-7-[[1-[2-[(7-acetamido-2-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-benzofuran-5-carbonylamino)-7-oxohept-2-enoate
PubChem CID167290722
Molecular FormulaC35H39N5O8
Molecular Weight657.72 g/mol
Exact Mass657.28
IUPAC Namemethyl (E,6S)-7-[[1-[2-[(7-acetamido-2-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-benzofuran-5-carbonylamino)-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1ccc2occc2c1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC2C(NC(C)=O)(C4)C3)c1=O
InChIInChI=1S/C35H39N5O8/c1-20(41)39-35-17-21-14-24(18-35)31(25(35)15-21)38-29(42)19-40-12-5-7-27(34(40)46)37-33(45)26(6-3-4-8-30(43)47-2)36-32(44)23-9-10-28-22(16-23)11-13-48-28/h4-5,7-13,16,21,24-26,31H,3,6,14-15,17-19H2,1-2H3,(H,36,44)(H,37,45)(H,38,42)(H,39,41)/b8-4+/t21?,24?,25?,26-,31?,35?/m0/s1
InChIKeyUCBOQYVTVYNURX-DHOHXGFJSA-N
XLogP2.65
TPSA177.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.72
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (E,6S)-7-[[1-[2-[(7-acetamido-2-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-benzofuran-5-carbonylamino)-7-oxohept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-7-[[1-[2-[(7-acetamido-2-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-benzofuran-5-carbonylamino)-7-oxohept-2-enoate?
The IUPAC name of methyl (E,6S)-7-[[1-[2-[(7-acetamido-2-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-benzofuran-5-carbonylamino)-7-oxohept-2-enoate (CID 167290722) is methyl (E,6S)-7-[[1-[2-[(7-acetamido-2-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-benzofuran-5-carbonylamino)-7-oxohept-2-enoate.
What is the SMILES notation for methyl (E,6S)-7-[[1-[2-[(7-acetamido-2-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-benzofuran-5-carbonylamino)-7-oxohept-2-enoate?
The canonical SMILES for methyl (E,6S)-7-[[1-[2-[(7-acetamido-2-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-benzofuran-5-carbonylamino)-7-oxohept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)c1ccc2occc2c1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC2C(NC(C)=O)(C4)C3)c1=O.
What is the InChIKey of methyl (E,6S)-7-[[1-[2-[(7-acetamido-2-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-benzofuran-5-carbonylamino)-7-oxohept-2-enoate?
The InChIKey is UCBOQYVTVYNURX-DHOHXGFJSA-N. The full InChI is InChI=1S/C35H39N5O8/c1-20(41)39-35-17-21-14-24(18-35)31(25(35)15-21)38-29(42)19-40-12-5-7-27(34(40)46)37-33(45)26(6-3-4-8-30(43)47-2)36-32(44)23-9-10-28-22(16-23)11-13-48-28/h4-5,7-13,16,21,24-26,31H,3,6,14-15,17-19H2,1-2H3,(H,36,44)(H,37,45)(H,38,42)(H,39,41)/b8-4+/t21?,24?,25?,26-,31?,35?/m0/s1.
What are the key properties of methyl (E,6S)-7-[[1-[2-[(7-acetamido-2-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-benzofuran-5-carbonylamino)-7-oxohept-2-enoate?
methyl (E,6S)-7-[[1-[2-[(7-acetamido-2-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-benzofuran-5-carbonylamino)-7-oxohept-2-enoate has a molecular weight of 657.72 g/mol, XLogP of 2.65, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S)-7-[[1-[2-[(7-acetamido-2-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-benzofuran-5-carbonylamino)-7-oxohept-2-enoate is sourced from PubChem (CID 167290722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).