methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]amino]hept-2-enoate

C35H42N4O7 — CID 167290306

IUPACmethyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]amino]hept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC(=O)NC2CC3CC[C@]2(C)C3(C)C)c1=O
InChIInChI=1S/C35H42N4O7/c1-21-23-11-6-8-14-26(23)46-30(21)32(43)36-24(12-7-9-15-29(41)45-5)31(42)37-25-13-10-18-39(33(25)44)20-28(40)38-27-19-22-16-17-35(27,4)34(22,2)3/h6,8-11,13-15,18,22,24,27H,7,12,16-17,19-20H2,1-5H3,(H,36,43)(H,37,42)(H,38,40)/b15-9+/t22?,24-,27?,35-/m0/s1
InChIKeyBIMQCHBUHPGDAD-JAFWYRHCSA-N
MW630.74 g/mol
LogP4.48
Rot. Bonds11

About methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]amino]hept-2-enoate

methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]amino]hept-2-enoate (PubChem CID 167290306) has the molecular formula C35H42N4O7 and a molecular weight of 630.74 g/mol. Its IUPAC name is methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]amino]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]amino]hept-2-enoate
PubChem CID167290306
Molecular FormulaC35H42N4O7
Molecular Weight630.74 g/mol
Exact Mass630.31
IUPAC Namemethyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]amino]hept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC(=O)NC2CC3CC[C@]2(C)C3(C)C)c1=O
InChIInChI=1S/C35H42N4O7/c1-21-23-11-6-8-14-26(23)46-30(21)32(43)36-24(12-7-9-15-29(41)45-5)31(42)37-25-13-10-18-39(33(25)44)20-28(40)38-27-19-22-16-17-35(27,4)34(22,2)3/h6,8-11,13-15,18,22,24,27H,7,12,16-17,19-20H2,1-5H3,(H,36,43)(H,37,42)(H,38,40)/b15-9+/t22?,24-,27?,35-/m0/s1
InChIKeyBIMQCHBUHPGDAD-JAFWYRHCSA-N
XLogP4.48
TPSA148.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.74
LogP ≤ 54.48
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)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]amino]hept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]amino]hept-2-enoate?
The IUPAC name of methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]amino]hept-2-enoate (CID 167290306) is methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]amino]hept-2-enoate.
What is the SMILES notation for methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]amino]hept-2-enoate?
The canonical SMILES for methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]amino]hept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC(=O)NC2CC3CC[C@]2(C)C3(C)C)c1=O.
What is the InChIKey of methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]amino]hept-2-enoate?
The InChIKey is BIMQCHBUHPGDAD-JAFWYRHCSA-N. The full InChI is InChI=1S/C35H42N4O7/c1-21-23-11-6-8-14-26(23)46-30(21)32(43)36-24(12-7-9-15-29(41)45-5)31(42)37-25-13-10-18-39(33(25)44)20-28(40)38-27-19-22-16-17-35(27,4)34(22,2)3/h6,8-11,13-15,18,22,24,27H,7,12,16-17,19-20H2,1-5H3,(H,36,43)(H,37,42)(H,38,40)/b15-9+/t22?,24-,27?,35-/m0/s1.
What are the key properties of methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]amino]hept-2-enoate?
methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]amino]hept-2-enoate has a molecular weight of 630.74 g/mol, XLogP of 4.48, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-3-pyridinyl]amino]hept-2-enoate is sourced from PubChem (CID 167290306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).