(E,6S)-N'-[1-[2-[(3,5-dimethyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]hept-2-enediamide

C38H47N5O6 — CID 167290307

IUPAC(E,6S)-N'-[1-[2-[(3,5-dimethyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]hept-2-enediamide
SMILESCc1c(C(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc2cccn(CC(=O)NC34CC5CC(C)(CC(C)(C5)C3)C4)c2=O)oc2ccccc12
InChIInChI=1S/C38H47N5O6/c1-24-26-11-6-8-14-29(26)49-32(24)34(47)39-27(12-7-9-15-31(45)42(4)5)33(46)40-28-13-10-16-43(35(28)48)20-30(44)41-38-19-25-17-36(2,22-38)21-37(3,18-25)23-38/h6,8-11,13-16,25,27H,7,12,17-23H2,1-5H3,(H,39,47)(H,40,46)(H,41,44)/b15-9+/t25?,27-,36?,37?,38?/m0/s1
InChIKeyGFPGVUUJHFFTOR-UVKNHANASA-N
MW669.82 g/mol
LogP4.93
Rot. Bonds11

About (E,6S)-N'-[1-[2-[(3,5-dimethyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]hept-2-enediamide

(E,6S)-N'-[1-[2-[(3,5-dimethyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]hept-2-enediamide (PubChem CID 167290307) has the molecular formula C38H47N5O6 and a molecular weight of 669.82 g/mol. Its IUPAC name is (E,6S)-N'-[1-[2-[(3,5-dimethyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]hept-2-enediamide.

Molecular Properties

Compound Name(E,6S)-N'-[1-[2-[(3,5-dimethyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]hept-2-enediamide
PubChem CID167290307
Molecular FormulaC38H47N5O6
Molecular Weight669.82 g/mol
Exact Mass669.35
IUPAC Name(E,6S)-N'-[1-[2-[(3,5-dimethyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]hept-2-enediamide
SMILESCc1c(C(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc2cccn(CC(=O)NC34CC5CC(C)(CC(C)(C5)C3)C4)c2=O)oc2ccccc12
InChIInChI=1S/C38H47N5O6/c1-24-26-11-6-8-14-29(26)49-32(24)34(47)39-27(12-7-9-15-31(45)42(4)5)33(46)40-28-13-10-16-43(35(28)48)20-30(44)41-38-19-25-17-36(2,22-38)21-37(3,18-25)23-38/h6,8-11,13-16,25,27H,7,12,17-23H2,1-5H3,(H,39,47)(H,40,46)(H,41,44)/b15-9+/t25?,27-,36?,37?,38?/m0/s1
InChIKeyGFPGVUUJHFFTOR-UVKNHANASA-N
XLogP4.93
TPSA142.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.82
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E,6S)-N'-[1-[2-[(3,5-dimethyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]hept-2-enediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,6S)-N'-[1-[2-[(3,5-dimethyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]hept-2-enediamide?
The IUPAC name of (E,6S)-N'-[1-[2-[(3,5-dimethyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]hept-2-enediamide (CID 167290307) is (E,6S)-N'-[1-[2-[(3,5-dimethyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]hept-2-enediamide.
What is the SMILES notation for (E,6S)-N'-[1-[2-[(3,5-dimethyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]hept-2-enediamide?
The canonical SMILES for (E,6S)-N'-[1-[2-[(3,5-dimethyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]hept-2-enediamide is Cc1c(C(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc2cccn(CC(=O)NC34CC5CC(C)(CC(C)(C5)C3)C4)c2=O)oc2ccccc12.
What is the InChIKey of (E,6S)-N'-[1-[2-[(3,5-dimethyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]hept-2-enediamide?
The InChIKey is GFPGVUUJHFFTOR-UVKNHANASA-N. The full InChI is InChI=1S/C38H47N5O6/c1-24-26-11-6-8-14-29(26)49-32(24)34(47)39-27(12-7-9-15-31(45)42(4)5)33(46)40-28-13-10-16-43(35(28)48)20-30(44)41-38-19-25-17-36(2,22-38)21-37(3,18-25)23-38/h6,8-11,13-16,25,27H,7,12,17-23H2,1-5H3,(H,39,47)(H,40,46)(H,41,44)/b15-9+/t25?,27-,36?,37?,38?/m0/s1.
What are the key properties of (E,6S)-N'-[1-[2-[(3,5-dimethyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]hept-2-enediamide?
(E,6S)-N'-[1-[2-[(3,5-dimethyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]hept-2-enediamide has a molecular weight of 669.82 g/mol, XLogP of 4.93, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-N'-[1-[2-[(3,5-dimethyl-1-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N,N-dimethyl-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]hept-2-enediamide is sourced from PubChem (CID 167290307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).