[(E)-2-[[4-[(5-bromo-2-ethoxypyridine-3-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-5-methyl-3,5-bis(methylamino)hex-2-enoyl]-phenylazanium

C29H42BrN6O4+ — CID 144906315

IUPAC[(E)-2-[[4-[(5-bromo-2-ethoxypyridine-3-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-5-methyl-3,5-bis(methylamino)hex-2-enoyl]-phenylazanium
SMILESCCOc1ncc(Br)cc1C(=O)NCC(C)(C)CC(=O)N/C(C(=O)[NH2+]c1ccccc1)=C(\CC(C)(C)NC)NC
InChIInChI=1S/C29H41BrN6O4/c1-8-40-27-21(14-19(30)17-33-27)25(38)34-18-28(2,3)16-23(37)36-24(22(31-6)15-29(4,5)32-7)26(39)35-20-12-10-9-11-13-20/h9-14,17,31-32H,8,15-16,18H2,1-7H3,(H,34,38)(H,35,39)(H,36,37)/p+1/b24-22+
InChIKeyVKULSXDRNKWRGR-ZNTNEXAZSA-O
MW618.60 g/mol
LogP2.75
Rot. Bonds14

About [(E)-2-[[4-[(5-bromo-2-ethoxypyridine-3-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-5-methyl-3,5-bis(methylamino)hex-2-enoyl]-phenylazanium

[(E)-2-[[4-[(5-bromo-2-ethoxypyridine-3-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-5-methyl-3,5-bis(methylamino)hex-2-enoyl]-phenylazanium (PubChem CID 144906315) has the molecular formula C29H42BrN6O4+ and a molecular weight of 618.60 g/mol. Its IUPAC name is [(E)-2-[[4-[(5-bromo-2-ethoxypyridine-3-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-5-methyl-3,5-bis(methylamino)hex-2-enoyl]-phenylazanium.

Molecular Properties

Compound Name[(E)-2-[[4-[(5-bromo-2-ethoxypyridine-3-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-5-methyl-3,5-bis(methylamino)hex-2-enoyl]-phenylazanium
PubChem CID144906315
Molecular FormulaC29H42BrN6O4+
Molecular Weight618.60 g/mol
Exact Mass617.24
IUPAC Name[(E)-2-[[4-[(5-bromo-2-ethoxypyridine-3-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-5-methyl-3,5-bis(methylamino)hex-2-enoyl]-phenylazanium
SMILESCCOc1ncc(Br)cc1C(=O)NCC(C)(C)CC(=O)N/C(C(=O)[NH2+]c1ccccc1)=C(\CC(C)(C)NC)NC
InChIInChI=1S/C29H41BrN6O4/c1-8-40-27-21(14-19(30)17-33-27)25(38)34-18-28(2,3)16-23(37)36-24(22(31-6)15-29(4,5)32-7)26(39)35-20-12-10-9-11-13-20/h9-14,17,31-32H,8,15-16,18H2,1-7H3,(H,34,38)(H,35,39)(H,36,37)/p+1/b24-22+
InChIKeyVKULSXDRNKWRGR-ZNTNEXAZSA-O
XLogP2.75
TPSA138.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.60
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E)-2-[[4-[(5-bromo-2-ethoxypyridine-3-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-5-methyl-3,5-bis(methylamino)hex-2-enoyl]-phenylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[4-[(5-bromo-2-ethoxypyridine-3-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-5-methyl-3,5-bis(methylamino)hex-2-enoyl]-phenylazanium?
The IUPAC name of [(E)-2-[[4-[(5-bromo-2-ethoxypyridine-3-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-5-methyl-3,5-bis(methylamino)hex-2-enoyl]-phenylazanium (CID 144906315) is [(E)-2-[[4-[(5-bromo-2-ethoxypyridine-3-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-5-methyl-3,5-bis(methylamino)hex-2-enoyl]-phenylazanium.
What is the SMILES notation for [(E)-2-[[4-[(5-bromo-2-ethoxypyridine-3-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-5-methyl-3,5-bis(methylamino)hex-2-enoyl]-phenylazanium?
The canonical SMILES for [(E)-2-[[4-[(5-bromo-2-ethoxypyridine-3-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-5-methyl-3,5-bis(methylamino)hex-2-enoyl]-phenylazanium is CCOc1ncc(Br)cc1C(=O)NCC(C)(C)CC(=O)N/C(C(=O)[NH2+]c1ccccc1)=C(\CC(C)(C)NC)NC.
What is the InChIKey of [(E)-2-[[4-[(5-bromo-2-ethoxypyridine-3-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-5-methyl-3,5-bis(methylamino)hex-2-enoyl]-phenylazanium?
The InChIKey is VKULSXDRNKWRGR-ZNTNEXAZSA-O. The full InChI is InChI=1S/C29H41BrN6O4/c1-8-40-27-21(14-19(30)17-33-27)25(38)34-18-28(2,3)16-23(37)36-24(22(31-6)15-29(4,5)32-7)26(39)35-20-12-10-9-11-13-20/h9-14,17,31-32H,8,15-16,18H2,1-7H3,(H,34,38)(H,35,39)(H,36,37)/p+1/b24-22+.
What are the key properties of [(E)-2-[[4-[(5-bromo-2-ethoxypyridine-3-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-5-methyl-3,5-bis(methylamino)hex-2-enoyl]-phenylazanium?
[(E)-2-[[4-[(5-bromo-2-ethoxypyridine-3-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-5-methyl-3,5-bis(methylamino)hex-2-enoyl]-phenylazanium has a molecular weight of 618.60 g/mol, XLogP of 2.75, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[[4-[(5-bromo-2-ethoxypyridine-3-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-5-methyl-3,5-bis(methylamino)hex-2-enoyl]-phenylazanium is sourced from PubChem (CID 144906315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).