methyl (E,6S)-7-[[1-[2-[(1,6-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate

C37H46N4O7 — CID 167290305

IUPACmethyl (E,6S)-7-[[1-[2-[(1,6-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)amino]-2-oxoethyl]-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(CC(=O)NC23CCCC(C)C2CCC(C)C3)c1=O
InChIInChI=1S/C37H46N4O7/c1-23-17-18-27-24(2)11-9-19-37(27,21-23)40-31(42)22-41-20-10-14-29(36(41)46)39-34(44)28(13-6-8-16-32(43)47-4)38-35(45)33-25(3)26-12-5-7-15-30(26)48-33/h5,7-8,10,12,14-16,20,23-24,27-28H,6,9,11,13,17-19,21-22H2,1-4H3,(H,38,45)(H,39,44)(H,40,42)/b16-8+/t23?,24?,27?,28-,37?/m0/s1
InChIKeyXNGQQOZUJOWVQH-IFMKQJBDSA-N
MW658.80 g/mol
LogP5.26
Rot. Bonds11

About methyl (E,6S)-7-[[1-[2-[(1,6-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate

methyl (E,6S)-7-[[1-[2-[(1,6-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate (PubChem CID 167290305) has the molecular formula C37H46N4O7 and a molecular weight of 658.80 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[2-[(1,6-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)amino]-2-oxoethyl]-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-[2-[(1,6-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate
PubChem CID167290305
Molecular FormulaC37H46N4O7
Molecular Weight658.80 g/mol
Exact Mass658.34
IUPAC Namemethyl (E,6S)-7-[[1-[2-[(1,6-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)amino]-2-oxoethyl]-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(CC(=O)NC23CCCC(C)C2CCC(C)C3)c1=O
InChIInChI=1S/C37H46N4O7/c1-23-17-18-27-24(2)11-9-19-37(27,21-23)40-31(42)22-41-20-10-14-29(36(41)46)39-34(44)28(13-6-8-16-32(43)47-4)38-35(45)33-25(3)26-12-5-7-15-30(26)48-33/h5,7-8,10,12,14-16,20,23-24,27-28H,6,9,11,13,17-19,21-22H2,1-4H3,(H,38,45)(H,39,44)(H,40,42)/b16-8+/t23?,24?,27?,28-,37?/m0/s1
InChIKeyXNGQQOZUJOWVQH-IFMKQJBDSA-N
XLogP5.26
TPSA148.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 55.26
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-[2-[(1,6-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)amino]-2-oxoethyl]-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-[2-[(1,6-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)amino]-2-oxoethyl]-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-[2-[(1,6-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate (CID 167290305) is methyl (E,6S)-7-[[1-[2-[(1,6-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)amino]-2-oxoethyl]-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-[2-[(1,6-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)amino]-2-oxoethyl]-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-[2-[(1,6-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)amino]-2-oxoethyl]-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(CC(=O)NC23CCCC(C)C2CCC(C)C3)c1=O.
What is the InChIKey of methyl (E,6S)-7-[[1-[2-[(1,6-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate?
The InChIKey is XNGQQOZUJOWVQH-IFMKQJBDSA-N. The full InChI is InChI=1S/C37H46N4O7/c1-23-17-18-27-24(2)11-9-19-37(27,21-23)40-31(42)22-41-20-10-14-29(36(41)46)39-34(44)28(13-6-8-16-32(43)47-4)38-35(45)33-25(3)26-12-5-7-15-30(26)48-33/h5,7-8,10,12,14-16,20,23-24,27-28H,6,9,11,13,17-19,21-22H2,1-4H3,(H,38,45)(H,39,44)(H,40,42)/b16-8+/t23?,24?,27?,28-,37?/m0/s1.
What are the key properties of methyl (E,6S)-7-[[1-[2-[(1,6-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate?
methyl (E,6S)-7-[[1-[2-[(1,6-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate has a molecular weight of 658.80 g/mol, XLogP of 5.26, 11 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-[2-[(1,6-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate is sourced from PubChem (CID 167290305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).