N-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]phenyl]-3,3-dicyclopropyl-2-(5-methyl-4-phenyl-1H-imidazol-2-yl)propanamide

C30H35N5O — CID 166903435

IUPACN-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]phenyl]-3,3-dicyclopropyl-2-(5-methyl-4-phenyl-1H-imidazol-2-yl)propanamide
SMILES[H]/N=C(C)/C(=C(/C)N)c1ccc(NC(=O)C(c2nc(-c3ccccc3)c(C)[nH]2)C(C2CC2)C2CC2)cc1
InChIInChI=1S/C30H35N5O/c1-17(31)25(18(2)32)20-13-15-24(16-14-20)34-30(36)27(26(21-9-10-21)22-11-12-22)29-33-19(3)28(35-29)23-7-5-4-6-8-23/h4-8,13-16,21-22,26-27,31H,9-12,32H2,1-3H3,(H,33,35)(H,34,36)/b25-18+,31-17+
InChIKeyGHRZDQGQPYLHBV-VPYRMEDRSA-N
MW481.64 g/mol
LogP6.27
Rot. Bonds9

About N-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]phenyl]-3,3-dicyclopropyl-2-(5-methyl-4-phenyl-1H-imidazol-2-yl)propanamide

N-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]phenyl]-3,3-dicyclopropyl-2-(5-methyl-4-phenyl-1H-imidazol-2-yl)propanamide (PubChem CID 166903435) has the molecular formula C30H35N5O and a molecular weight of 481.64 g/mol. Its IUPAC name is N-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]phenyl]-3,3-dicyclopropyl-2-(5-methyl-4-phenyl-1H-imidazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]phenyl]-3,3-dicyclopropyl-2-(5-methyl-4-phenyl-1H-imidazol-2-yl)propanamide
PubChem CID166903435
Molecular FormulaC30H35N5O
Molecular Weight481.64 g/mol
Exact Mass481.28
IUPAC NameN-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]phenyl]-3,3-dicyclopropyl-2-(5-methyl-4-phenyl-1H-imidazol-2-yl)propanamide
SMILES[H]/N=C(C)/C(=C(/C)N)c1ccc(NC(=O)C(c2nc(-c3ccccc3)c(C)[nH]2)C(C2CC2)C2CC2)cc1
InChIInChI=1S/C30H35N5O/c1-17(31)25(18(2)32)20-13-15-24(16-14-20)34-30(36)27(26(21-9-10-21)22-11-12-22)29-33-19(3)28(35-29)23-7-5-4-6-8-23/h4-8,13-16,21-22,26-27,31H,9-12,32H2,1-3H3,(H,33,35)(H,34,36)/b25-18+,31-17+
InChIKeyGHRZDQGQPYLHBV-VPYRMEDRSA-N
XLogP6.27
TPSA107.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]phenyl]-3,3-dicyclopropyl-2-(5-methyl-4-phenyl-1H-imidazol-2-yl)propanamide?
The IUPAC name of N-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]phenyl]-3,3-dicyclopropyl-2-(5-methyl-4-phenyl-1H-imidazol-2-yl)propanamide (CID 166903435) is N-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]phenyl]-3,3-dicyclopropyl-2-(5-methyl-4-phenyl-1H-imidazol-2-yl)propanamide.
What is the SMILES notation for N-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]phenyl]-3,3-dicyclopropyl-2-(5-methyl-4-phenyl-1H-imidazol-2-yl)propanamide?
The canonical SMILES for N-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]phenyl]-3,3-dicyclopropyl-2-(5-methyl-4-phenyl-1H-imidazol-2-yl)propanamide is [H]/N=C(C)/C(=C(/C)N)c1ccc(NC(=O)C(c2nc(-c3ccccc3)c(C)[nH]2)C(C2CC2)C2CC2)cc1.
What is the InChIKey of N-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]phenyl]-3,3-dicyclopropyl-2-(5-methyl-4-phenyl-1H-imidazol-2-yl)propanamide?
The InChIKey is GHRZDQGQPYLHBV-VPYRMEDRSA-N. The full InChI is InChI=1S/C30H35N5O/c1-17(31)25(18(2)32)20-13-15-24(16-14-20)34-30(36)27(26(21-9-10-21)22-11-12-22)29-33-19(3)28(35-29)23-7-5-4-6-8-23/h4-8,13-16,21-22,26-27,31H,9-12,32H2,1-3H3,(H,33,35)(H,34,36)/b25-18+,31-17+.
What are the key properties of N-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]phenyl]-3,3-dicyclopropyl-2-(5-methyl-4-phenyl-1H-imidazol-2-yl)propanamide?
N-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]phenyl]-3,3-dicyclopropyl-2-(5-methyl-4-phenyl-1H-imidazol-2-yl)propanamide has a molecular weight of 481.64 g/mol, XLogP of 6.27, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]phenyl]-3,3-dicyclopropyl-2-(5-methyl-4-phenyl-1H-imidazol-2-yl)propanamide is sourced from PubChem (CID 166903435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).