(E,7S)-N-[(Z,2E)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide

C29H45ClN2O6 — CID 6440427

IUPAC(E,7S)-N-[(Z,2E)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide
SMILESCCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C/Cl)C/C(=C/C(=O)N1CC(OC)=CC1=O)OC)OC
InChIInChI=1S/C29H45ClN2O6/c1-6-7-8-9-11-14-24(36-3)15-12-10-13-16-27(33)31(2)21-23(20-30)17-25(37-4)18-28(34)32-22-26(38-5)19-29(32)35/h10,12,18-20,24H,6-9,11,13-17,21-22H2,1-5H3/b12-10+,23-20+,25-18-/t24-/m0/s1
InChIKeyMCGPGUSLTPAGCR-YQOIHAGHSA-N
MW553.14 g/mol
LogP5.49
Rot. Bonds19

About (E,7S)-N-[(Z,2E)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide

(E,7S)-N-[(Z,2E)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide (PubChem CID 6440427) has the molecular formula C29H45ClN2O6 and a molecular weight of 553.14 g/mol. Its IUPAC name is (E,7S)-N-[(Z,2E)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide.

Molecular Properties

Compound Name(E,7S)-N-[(Z,2E)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide
PubChem CID6440427
Molecular FormulaC29H45ClN2O6
Molecular Weight553.14 g/mol
Exact Mass552.30
IUPAC Name(E,7S)-N-[(Z,2E)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide
SMILESCCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C/Cl)C/C(=C/C(=O)N1CC(OC)=CC1=O)OC)OC
InChIInChI=1S/C29H45ClN2O6/c1-6-7-8-9-11-14-24(36-3)15-12-10-13-16-27(33)31(2)21-23(20-30)17-25(37-4)18-28(34)32-22-26(38-5)19-29(32)35/h10,12,18-20,24H,6-9,11,13-17,21-22H2,1-5H3/b12-10+,23-20+,25-18-/t24-/m0/s1
InChIKeyMCGPGUSLTPAGCR-YQOIHAGHSA-N
XLogP5.49
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.14
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,7S)-N-[(Z,2E)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide?
The IUPAC name of (E,7S)-N-[(Z,2E)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide (CID 6440427) is (E,7S)-N-[(Z,2E)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide.
What is the SMILES notation for (E,7S)-N-[(Z,2E)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide?
The canonical SMILES for (E,7S)-N-[(Z,2E)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide is CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C/Cl)C/C(=C/C(=O)N1CC(OC)=CC1=O)OC)OC.
What is the InChIKey of (E,7S)-N-[(Z,2E)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide?
The InChIKey is MCGPGUSLTPAGCR-YQOIHAGHSA-N. The full InChI is InChI=1S/C29H45ClN2O6/c1-6-7-8-9-11-14-24(36-3)15-12-10-13-16-27(33)31(2)21-23(20-30)17-25(37-4)18-28(34)32-22-26(38-5)19-29(32)35/h10,12,18-20,24H,6-9,11,13-17,21-22H2,1-5H3/b12-10+,23-20+,25-18-/t24-/m0/s1.
What are the key properties of (E,7S)-N-[(Z,2E)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide?
(E,7S)-N-[(Z,2E)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide has a molecular weight of 553.14 g/mol, XLogP of 5.49, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S)-N-[(Z,2E)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide is sourced from PubChem (CID 6440427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).