2-[(4S)-5-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-amino-5-oxopentyl]guanidine;trihydrobromide

C26H38Br3N7O2 — CID 42632262

IUPAC2-[(4S)-5-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-amino-5-oxopentyl]guanidine;trihydrobromide
SMILESBr.Br.Br.NC(N)=NCCC[C@H](N)C(=O)NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1
InChIInChI=1S/C26H35N7O2.3BrH/c27-20(5-3-7-30-25(28)29)23(34)32-33-24(35)22-11-19(18-4-1-2-6-21(18)31-22)26-12-15-8-16(13-26)10-17(9-15)14-26;;;/h1-2,4,6,11,15-17,20H,3,5,7-10,12-14,27H2,(H,32,34)(H,33,35)(H4,28,29,30);3*1H/t15?,16?,17?,20-,26?;;;/m0.../s1
InChIKeyRSQLQBHPVSAVOG-BTBNEMKQSA-N
MW720.35 g/mol
LogP3.58
Rot. Bonds7

About 2-[(4S)-5-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-amino-5-oxopentyl]guanidine;trihydrobromide

2-[(4S)-5-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-amino-5-oxopentyl]guanidine;trihydrobromide (PubChem CID 42632262) has the molecular formula C26H38Br3N7O2 and a molecular weight of 720.35 g/mol. Its IUPAC name is 2-[(4S)-5-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-amino-5-oxopentyl]guanidine;trihydrobromide.

Molecular Properties

Compound Name2-[(4S)-5-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-amino-5-oxopentyl]guanidine;trihydrobromide
PubChem CID42632262
Molecular FormulaC26H38Br3N7O2
Molecular Weight720.35 g/mol
Exact Mass717.06
IUPAC Name2-[(4S)-5-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-amino-5-oxopentyl]guanidine;trihydrobromide
SMILESBr.Br.Br.NC(N)=NCCC[C@H](N)C(=O)NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1
InChIInChI=1S/C26H35N7O2.3BrH/c27-20(5-3-7-30-25(28)29)23(34)32-33-24(35)22-11-19(18-4-1-2-6-21(18)31-22)26-12-15-8-16(13-26)10-17(9-15)14-26;;;/h1-2,4,6,11,15-17,20H,3,5,7-10,12-14,27H2,(H,32,34)(H,33,35)(H4,28,29,30);3*1H/t15?,16?,17?,20-,26?;;;/m0.../s1
InChIKeyRSQLQBHPVSAVOG-BTBNEMKQSA-N
XLogP3.58
TPSA161.51 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.35
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4S)-5-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-amino-5-oxopentyl]guanidine;trihydrobromide 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 2-[(4S)-5-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-amino-5-oxopentyl]guanidine;trihydrobromide?
The IUPAC name of 2-[(4S)-5-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-amino-5-oxopentyl]guanidine;trihydrobromide (CID 42632262) is 2-[(4S)-5-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-amino-5-oxopentyl]guanidine;trihydrobromide.
What is the SMILES notation for 2-[(4S)-5-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-amino-5-oxopentyl]guanidine;trihydrobromide?
The canonical SMILES for 2-[(4S)-5-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-amino-5-oxopentyl]guanidine;trihydrobromide is Br.Br.Br.NC(N)=NCCC[C@H](N)C(=O)NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1.
What is the InChIKey of 2-[(4S)-5-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-amino-5-oxopentyl]guanidine;trihydrobromide?
The InChIKey is RSQLQBHPVSAVOG-BTBNEMKQSA-N. The full InChI is InChI=1S/C26H35N7O2.3BrH/c27-20(5-3-7-30-25(28)29)23(34)32-33-24(35)22-11-19(18-4-1-2-6-21(18)31-22)26-12-15-8-16(13-26)10-17(9-15)14-26;;;/h1-2,4,6,11,15-17,20H,3,5,7-10,12-14,27H2,(H,32,34)(H,33,35)(H4,28,29,30);3*1H/t15?,16?,17?,20-,26?;;;/m0.../s1.
What are the key properties of 2-[(4S)-5-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-amino-5-oxopentyl]guanidine;trihydrobromide?
2-[(4S)-5-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-amino-5-oxopentyl]guanidine;trihydrobromide has a molecular weight of 720.35 g/mol, XLogP of 3.58, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-5-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-amino-5-oxopentyl]guanidine;trihydrobromide is sourced from PubChem (CID 42632262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).