(E)-2-cyano-N-(2-hydroxyethyl)-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enamide

C27H34N6O5 — CID 59049485

IUPAC(E)-2-cyano-N-(2-hydroxyethyl)-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enamide
SMILESCc1cc2cc(N/C(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(\C#N)C(=O)NCCO)ccc2o1
InChIInChI=1S/C27H34N6O5/c1-18-14-19-15-20(7-8-23(19)38-18)30-25(21(16-28)26(36)29-9-13-34)31-22-6-2-3-12-33(27(22)37)17-24(35)32-10-4-5-11-32/h7-8,14-15,22,30-31,34H,2-6,9-13,17H2,1H3,(H,29,36)/b25-21-/t22-/m0/s1
InChIKeyWSFRTZFWULCHLR-JSIHEXFSSA-N
MW522.61 g/mol
LogP1.59
Rot. Bonds9

About (E)-2-cyano-N-(2-hydroxyethyl)-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enamide

(E)-2-cyano-N-(2-hydroxyethyl)-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enamide (PubChem CID 59049485) has the molecular formula C27H34N6O5 and a molecular weight of 522.61 g/mol. Its IUPAC name is (E)-2-cyano-N-(2-hydroxyethyl)-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2-hydroxyethyl)-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enamide
PubChem CID59049485
Molecular FormulaC27H34N6O5
Molecular Weight522.61 g/mol
Exact Mass522.26
IUPAC Name(E)-2-cyano-N-(2-hydroxyethyl)-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enamide
SMILESCc1cc2cc(N/C(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(\C#N)C(=O)NCCO)ccc2o1
InChIInChI=1S/C27H34N6O5/c1-18-14-19-15-20(7-8-23(19)38-18)30-25(21(16-28)26(36)29-9-13-34)31-22-6-2-3-12-33(27(22)37)17-24(35)32-10-4-5-11-32/h7-8,14-15,22,30-31,34H,2-6,9-13,17H2,1H3,(H,29,36)/b25-21-/t22-/m0/s1
InChIKeyWSFRTZFWULCHLR-JSIHEXFSSA-N
XLogP1.59
TPSA150.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-N-(2-hydroxyethyl)-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2-hydroxyethyl)-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2-hydroxyethyl)-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enamide (CID 59049485) is (E)-2-cyano-N-(2-hydroxyethyl)-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2-hydroxyethyl)-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2-hydroxyethyl)-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enamide is Cc1cc2cc(N/C(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(\C#N)C(=O)NCCO)ccc2o1.
What is the InChIKey of (E)-2-cyano-N-(2-hydroxyethyl)-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enamide?
The InChIKey is WSFRTZFWULCHLR-JSIHEXFSSA-N. The full InChI is InChI=1S/C27H34N6O5/c1-18-14-19-15-20(7-8-23(19)38-18)30-25(21(16-28)26(36)29-9-13-34)31-22-6-2-3-12-33(27(22)37)17-24(35)32-10-4-5-11-32/h7-8,14-15,22,30-31,34H,2-6,9-13,17H2,1H3,(H,29,36)/b25-21-/t22-/m0/s1.
What are the key properties of (E)-2-cyano-N-(2-hydroxyethyl)-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enamide?
(E)-2-cyano-N-(2-hydroxyethyl)-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enamide has a molecular weight of 522.61 g/mol, XLogP of 1.59, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2-hydroxyethyl)-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enamide is sourced from PubChem (CID 59049485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).