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

C34H37BrN4O7 — CID 170188083

IUPACmethyl (E,6S)-7-[[1-[2-[[(2S)-7-bromo-2-tricyclo[3.3.1.03,7]nonanyl]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)N[C@H]2C3CC4CC2C(Br)(C4)C3)c1=O
InChIInChI=1S/C34H37BrN4O7/c1-19-22-8-3-5-11-26(22)46-30(19)32(43)36-24(9-4-6-12-28(41)45-2)31(42)37-25-10-7-13-39(33(25)44)18-27(40)38-29-21-14-20-15-23(29)34(35,16-20)17-21/h3,5-8,10-13,20-21,23-24,29H,4,9,14-18H2,1-2H3,(H,36,43)(H,37,42)(H,38,40)/b12-6+/t20?,21?,23?,24-,29-,34?/m0/s1
InChIKeyHCQSKWQFLSSVKQ-HNEMUHNBSA-N
MW693.60 g/mol
LogP4.22
Rot. Bonds11

About methyl (E,6S)-7-[[1-[2-[[(2S)-7-bromo-2-tricyclo[3.3.1.03,7]nonanyl]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-[[(2S)-7-bromo-2-tricyclo[3.3.1.03,7]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate (PubChem CID 170188083) has the molecular formula C34H37BrN4O7 and a molecular weight of 693.60 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[2-[[(2S)-7-bromo-2-tricyclo[3.3.1.03,7]nonanyl]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-[[(2S)-7-bromo-2-tricyclo[3.3.1.03,7]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate
PubChem CID170188083
Molecular FormulaC34H37BrN4O7
Molecular Weight693.60 g/mol
Exact Mass692.18
IUPAC Namemethyl (E,6S)-7-[[1-[2-[[(2S)-7-bromo-2-tricyclo[3.3.1.03,7]nonanyl]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)N[C@H]2C3CC4CC2C(Br)(C4)C3)c1=O
InChIInChI=1S/C34H37BrN4O7/c1-19-22-8-3-5-11-26(22)46-30(19)32(43)36-24(9-4-6-12-28(41)45-2)31(42)37-25-10-7-13-39(33(25)44)18-27(40)38-29-21-14-20-15-23(29)34(35,16-20)17-21/h3,5-8,10-13,20-21,23-24,29H,4,9,14-18H2,1-2H3,(H,36,43)(H,37,42)(H,38,40)/b12-6+/t20?,21?,23?,24-,29-,34?/m0/s1
InChIKeyHCQSKWQFLSSVKQ-HNEMUHNBSA-N
XLogP4.22
TPSA148.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.60
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-7-[[1-[2-[[(2S)-7-bromo-2-tricyclo[3.3.1.03,7]nonanyl]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-[[(2S)-7-bromo-2-tricyclo[3.3.1.03,7]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate (CID 170188083) is methyl (E,6S)-7-[[1-[2-[[(2S)-7-bromo-2-tricyclo[3.3.1.03,7]nonanyl]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-[[(2S)-7-bromo-2-tricyclo[3.3.1.03,7]nonanyl]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-[[(2S)-7-bromo-2-tricyclo[3.3.1.03,7]nonanyl]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)N[C@H]2C3CC4CC2C(Br)(C4)C3)c1=O.
What is the InChIKey of methyl (E,6S)-7-[[1-[2-[[(2S)-7-bromo-2-tricyclo[3.3.1.03,7]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate?
The InChIKey is HCQSKWQFLSSVKQ-HNEMUHNBSA-N. The full InChI is InChI=1S/C34H37BrN4O7/c1-19-22-8-3-5-11-26(22)46-30(19)32(43)36-24(9-4-6-12-28(41)45-2)31(42)37-25-10-7-13-39(33(25)44)18-27(40)38-29-21-14-20-15-23(29)34(35,16-20)17-21/h3,5-8,10-13,20-21,23-24,29H,4,9,14-18H2,1-2H3,(H,36,43)(H,37,42)(H,38,40)/b12-6+/t20?,21?,23?,24-,29-,34?/m0/s1.
What are the key properties of methyl (E,6S)-7-[[1-[2-[[(2S)-7-bromo-2-tricyclo[3.3.1.03,7]nonanyl]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-[[(2S)-7-bromo-2-tricyclo[3.3.1.03,7]nonanyl]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 693.60 g/mol, XLogP of 4.22, 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-[[(2S)-7-bromo-2-tricyclo[3.3.1.03,7]nonanyl]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 170188083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).