[(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

C27H28BrN5O4S — CID 59578740

IUPAC[(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESN#C/C(=C\c1cccc(Br)n1)C(=O)N[C@@H](COC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)c1ccccc1
InChIInChI=1S/C27H28BrN5O4S/c28-23-11-6-9-19(30-23)13-18(14-29)26(35)31-20(17-7-2-1-3-8-17)15-37-24(34)12-5-4-10-22-25-21(16-38-22)32-27(36)33-25/h1-3,6-9,11,13,20-22,25H,4-5,10,12,15-16H2,(H,31,35)(H2,32,33,36)/b18-13+/t20-,21+,22+,25+/m0/s1
InChIKeyGANHGYIYJKEAGC-IUXMIUDZSA-N
MW598.52 g/mol
LogP3.88
Rot. Bonds11

About [(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

[(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 59578740) has the molecular formula C27H28BrN5O4S and a molecular weight of 598.52 g/mol. Its IUPAC name is [(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

Compound Name[(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
PubChem CID59578740
Molecular FormulaC27H28BrN5O4S
Molecular Weight598.52 g/mol
Exact Mass597.10
IUPAC Name[(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESN#C/C(=C\c1cccc(Br)n1)C(=O)N[C@@H](COC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)c1ccccc1
InChIInChI=1S/C27H28BrN5O4S/c28-23-11-6-9-19(30-23)13-18(14-29)26(35)31-20(17-7-2-1-3-8-17)15-37-24(34)12-5-4-10-22-25-21(16-38-22)32-27(36)33-25/h1-3,6-9,11,13,20-22,25H,4-5,10,12,15-16H2,(H,31,35)(H2,32,33,36)/b18-13+/t20-,21+,22+,25+/m0/s1
InChIKeyGANHGYIYJKEAGC-IUXMIUDZSA-N
XLogP3.88
TPSA133.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.52
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The IUPAC name of [(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (CID 59578740) is [(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.
What is the SMILES notation for [(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The canonical SMILES for [(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is N#C/C(=C\c1cccc(Br)n1)C(=O)N[C@@H](COC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)c1ccccc1.
What is the InChIKey of [(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The InChIKey is GANHGYIYJKEAGC-IUXMIUDZSA-N. The full InChI is InChI=1S/C27H28BrN5O4S/c28-23-11-6-9-19(30-23)13-18(14-29)26(35)31-20(17-7-2-1-3-8-17)15-37-24(34)12-5-4-10-22-25-21(16-38-22)32-27(36)33-25/h1-3,6-9,11,13,20-22,25H,4-5,10,12,15-16H2,(H,31,35)(H2,32,33,36)/b18-13+/t20-,21+,22+,25+/m0/s1.
What are the key properties of [(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
[(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 598.52 g/mol, XLogP of 3.88, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 59578740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).