methyl (E,6S)-7-[[1-[(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate

C35H43N3O7 — CID 166454858

IUPACmethyl (E,6S)-7-[[1-[(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC2(C)CC3CC(C)CC(O)(C3)C2)c1=O
InChIInChI=1S/C35H43N3O7/c1-22-16-24-18-34(3,20-35(43,17-22)19-24)21-38-15-9-12-27(33(38)42)37-31(40)26(11-6-8-14-29(39)44-4)36-32(41)30-23(2)25-10-5-7-13-28(25)45-30/h5,7-10,12-15,22,24,26,43H,6,11,16-21H2,1-4H3,(H,36,41)(H,37,40)/b14-8+/t22?,24?,26-,34?,35?/m0/s1
InChIKeyYGEOJQHWUWAASO-IKKHWEIUSA-N
MW617.74 g/mol
LogP5.12
Rot. Bonds10

About methyl (E,6S)-7-[[1-[(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate

methyl (E,6S)-7-[[1-[(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate (PubChem CID 166454858) has the molecular formula C35H43N3O7 and a molecular weight of 617.74 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-7-[[1-[(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate
PubChem CID166454858
Molecular FormulaC35H43N3O7
Molecular Weight617.74 g/mol
Exact Mass617.31
IUPAC Namemethyl (E,6S)-7-[[1-[(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC2(C)CC3CC(C)CC(O)(C3)C2)c1=O
InChIInChI=1S/C35H43N3O7/c1-22-16-24-18-34(3,20-35(43,17-22)19-24)21-38-15-9-12-27(33(38)42)37-31(40)26(11-6-8-14-29(39)44-4)36-32(41)30-23(2)25-10-5-7-13-28(25)45-30/h5,7-10,12-15,22,24,26,43H,6,11,16-21H2,1-4H3,(H,36,41)(H,37,40)/b14-8+/t22?,24?,26-,34?,35?/m0/s1
InChIKeyYGEOJQHWUWAASO-IKKHWEIUSA-N
XLogP5.12
TPSA139.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.74
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (E,6S)-7-[[1-[(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-7-[[1-[(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate?
The IUPAC name of methyl (E,6S)-7-[[1-[(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate (CID 166454858) is methyl (E,6S)-7-[[1-[(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate.
What is the SMILES notation for methyl (E,6S)-7-[[1-[(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate?
The canonical SMILES for methyl (E,6S)-7-[[1-[(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC2(C)CC3CC(C)CC(O)(C3)C2)c1=O.
What is the InChIKey of methyl (E,6S)-7-[[1-[(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate?
The InChIKey is YGEOJQHWUWAASO-IKKHWEIUSA-N. The full InChI is InChI=1S/C35H43N3O7/c1-22-16-24-18-34(3,20-35(43,17-22)19-24)21-38-15-9-12-27(33(38)42)37-31(40)26(11-6-8-14-29(39)44-4)36-32(41)30-23(2)25-10-5-7-13-28(25)45-30/h5,7-10,12-15,22,24,26,43H,6,11,16-21H2,1-4H3,(H,36,41)(H,37,40)/b14-8+/t22?,24?,26-,34?,35?/m0/s1.
What are the key properties of methyl (E,6S)-7-[[1-[(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate?
methyl (E,6S)-7-[[1-[(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate has a molecular weight of 617.74 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S)-7-[[1-[(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate is sourced from PubChem (CID 166454858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).