N-[(E,2E)-2-ethylidene-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-1-methyl-5-[(E)-3-oxo-2-[[(Z)-2-(propan-2-yliminomethyl)but-2-enyl]amino]prop-1-enyl]iminopyrrolidine-2-carboxamide

C30H46N6O2 — CID 178139097

IUPACN-[(E,2E)-2-ethylidene-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-1-methyl-5-[(E)-3-oxo-2-[[(Z)-2-(propan-2-yliminomethyl)but-2-enyl]amino]prop-1-enyl]iminopyrrolidine-2-carboxamide
SMILESC/C=C\N=C\C(=C\C(=C/C)CNC(=O)C1CC/C(=N\C=C(/C=O)NCC(=C/C)/C=N/C(C)C)N1C)CCC
InChIInChI=1S/C30H46N6O2/c1-8-12-26(17-31-15-9-2)16-24(10-3)18-35-30(38)28-13-14-29(36(28)7)34-21-27(22-37)33-20-25(11-4)19-32-23(5)6/h9-11,15-17,19,21-23,28,33H,8,12-14,18,20H2,1-7H3,(H,35,38)/b15-9-,24-10+,25-11+,26-16+,27-21+,31-17+,32-19+,34-29+
InChIKeyDXRZMEUODFUPHT-AOUSCUGHSA-N
MW522.74 g/mol
LogP4.93
Rot. Bonds15

About N-[(E,2E)-2-ethylidene-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-1-methyl-5-[(E)-3-oxo-2-[[(Z)-2-(propan-2-yliminomethyl)but-2-enyl]amino]prop-1-enyl]iminopyrrolidine-2-carboxamide

N-[(E,2E)-2-ethylidene-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-1-methyl-5-[(E)-3-oxo-2-[[(Z)-2-(propan-2-yliminomethyl)but-2-enyl]amino]prop-1-enyl]iminopyrrolidine-2-carboxamide (PubChem CID 178139097) has the molecular formula C30H46N6O2 and a molecular weight of 522.74 g/mol. Its IUPAC name is N-[(E,2E)-2-ethylidene-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-1-methyl-5-[(E)-3-oxo-2-[[(Z)-2-(propan-2-yliminomethyl)but-2-enyl]amino]prop-1-enyl]iminopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(E,2E)-2-ethylidene-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-1-methyl-5-[(E)-3-oxo-2-[[(Z)-2-(propan-2-yliminomethyl)but-2-enyl]amino]prop-1-enyl]iminopyrrolidine-2-carboxamide
PubChem CID178139097
Molecular FormulaC30H46N6O2
Molecular Weight522.74 g/mol
Exact Mass522.37
IUPAC NameN-[(E,2E)-2-ethylidene-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-1-methyl-5-[(E)-3-oxo-2-[[(Z)-2-(propan-2-yliminomethyl)but-2-enyl]amino]prop-1-enyl]iminopyrrolidine-2-carboxamide
SMILESC/C=C\N=C\C(=C\C(=C/C)CNC(=O)C1CC/C(=N\C=C(/C=O)NCC(=C/C)/C=N/C(C)C)N1C)CCC
InChIInChI=1S/C30H46N6O2/c1-8-12-26(17-31-15-9-2)16-24(10-3)18-35-30(38)28-13-14-29(36(28)7)34-21-27(22-37)33-20-25(11-4)19-32-23(5)6/h9-11,15-17,19,21-23,28,33H,8,12-14,18,20H2,1-7H3,(H,35,38)/b15-9-,24-10+,25-11+,26-16+,27-21+,31-17+,32-19+,34-29+
InChIKeyDXRZMEUODFUPHT-AOUSCUGHSA-N
XLogP4.93
TPSA98.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.74
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(E,2E)-2-ethylidene-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-1-methyl-5-[(E)-3-oxo-2-[[(Z)-2-(propan-2-yliminomethyl)but-2-enyl]amino]prop-1-enyl]iminopyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[(6-amino-2H-pyridin-2-id-3-yl)methyl]-3-(methylamino)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;rubidium(1+)
CID 171655102

Frequently Asked Questions

What is the IUPAC name of N-[(E,2E)-2-ethylidene-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-1-methyl-5-[(E)-3-oxo-2-[[(Z)-2-(propan-2-yliminomethyl)but-2-enyl]amino]prop-1-enyl]iminopyrrolidine-2-carboxamide?
The IUPAC name of N-[(E,2E)-2-ethylidene-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-1-methyl-5-[(E)-3-oxo-2-[[(Z)-2-(propan-2-yliminomethyl)but-2-enyl]amino]prop-1-enyl]iminopyrrolidine-2-carboxamide (CID 178139097) is N-[(E,2E)-2-ethylidene-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-1-methyl-5-[(E)-3-oxo-2-[[(Z)-2-(propan-2-yliminomethyl)but-2-enyl]amino]prop-1-enyl]iminopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(E,2E)-2-ethylidene-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-1-methyl-5-[(E)-3-oxo-2-[[(Z)-2-(propan-2-yliminomethyl)but-2-enyl]amino]prop-1-enyl]iminopyrrolidine-2-carboxamide?
The canonical SMILES for N-[(E,2E)-2-ethylidene-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-1-methyl-5-[(E)-3-oxo-2-[[(Z)-2-(propan-2-yliminomethyl)but-2-enyl]amino]prop-1-enyl]iminopyrrolidine-2-carboxamide is C/C=C\N=C\C(=C\C(=C/C)CNC(=O)C1CC/C(=N\C=C(/C=O)NCC(=C/C)/C=N/C(C)C)N1C)CCC.
What is the InChIKey of N-[(E,2E)-2-ethylidene-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-1-methyl-5-[(E)-3-oxo-2-[[(Z)-2-(propan-2-yliminomethyl)but-2-enyl]amino]prop-1-enyl]iminopyrrolidine-2-carboxamide?
The InChIKey is DXRZMEUODFUPHT-AOUSCUGHSA-N. The full InChI is InChI=1S/C30H46N6O2/c1-8-12-26(17-31-15-9-2)16-24(10-3)18-35-30(38)28-13-14-29(36(28)7)34-21-27(22-37)33-20-25(11-4)19-32-23(5)6/h9-11,15-17,19,21-23,28,33H,8,12-14,18,20H2,1-7H3,(H,35,38)/b15-9-,24-10+,25-11+,26-16+,27-21+,31-17+,32-19+,34-29+.
What are the key properties of N-[(E,2E)-2-ethylidene-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-1-methyl-5-[(E)-3-oxo-2-[[(Z)-2-(propan-2-yliminomethyl)but-2-enyl]amino]prop-1-enyl]iminopyrrolidine-2-carboxamide?
N-[(E,2E)-2-ethylidene-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-1-methyl-5-[(E)-3-oxo-2-[[(Z)-2-(propan-2-yliminomethyl)but-2-enyl]amino]prop-1-enyl]iminopyrrolidine-2-carboxamide has a molecular weight of 522.74 g/mol, XLogP of 4.93, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2E)-2-ethylidene-4-[[(Z)-prop-1-enyl]iminomethyl]hept-3-enyl]-1-methyl-5-[(E)-3-oxo-2-[[(Z)-2-(propan-2-yliminomethyl)but-2-enyl]amino]prop-1-enyl]iminopyrrolidine-2-carboxamide is sourced from PubChem (CID 178139097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).