(2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride

C15H21BrClN3O3 — CID 120789131

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCCNC(=O)c2ccc(Br)cc2)O1
InChIInChI=1S/C15H20BrN3O3.ClH/c16-11-3-1-10(2-4-11)14(20)18-7-8-19-15(21)13-6-5-12(9-17)22-13;/h1-4,12-13H,5-9,17H2,(H,18,20)(H,19,21);1H/t12-,13+;/m1./s1
InChIKeyFOVVTFVFJMZZSK-KZCZEQIWSA-N
MW406.71 g/mol
LogP1.22
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120789131) has the molecular formula C15H21BrClN3O3 and a molecular weight of 406.71 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120789131
Molecular FormulaC15H21BrClN3O3
Molecular Weight406.71 g/mol
Exact Mass405.05
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCCNC(=O)c2ccc(Br)cc2)O1
InChIInChI=1S/C15H20BrN3O3.ClH/c16-11-3-1-10(2-4-11)14(20)18-7-8-19-15(21)13-6-5-12(9-17)22-13;/h1-4,12-13H,5-9,17H2,(H,18,20)(H,19,21);1H/t12-,13+;/m1./s1
InChIKeyFOVVTFVFJMZZSK-KZCZEQIWSA-N
XLogP1.22
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.71
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide
CID 120791324
N-[2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]ethyl]pyridine-3-carboxamide;dihydrochloride
CID 120798153
(2S,5R)-5-(aminomethyl)-N-[4-(propylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120788867
(2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120789465
4-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]benzamide
CID 47098981
(2S,5R)-5-(aminomethyl)-N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride
CID 120790961
(2S,5R)-5-(aminomethyl)-N-[2-(2,6-difluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120787343
(2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120785931
(2S,5R)-5-(aminomethyl)-N-[2-(2-fluorophenyl)ethyl]oxolane-2-carboxamide
CID 120784268
(2S,5R)-5-(aminomethyl)-N-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120799120
(2S,5R)-5-(aminomethyl)-N-[2-(4-chlorophenyl)ethyl]oxolane-2-carboxamide
CID 120783060
methyl 2-[[4-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]benzoyl]amino]acetate
CID 120784644

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride (CID 120789131) is (2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)NCCNC(=O)c2ccc(Br)cc2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is FOVVTFVFJMZZSK-KZCZEQIWSA-N. The full InChI is InChI=1S/C15H20BrN3O3.ClH/c16-11-3-1-10(2-4-11)14(20)18-7-8-19-15(21)13-6-5-12(9-17)22-13;/h1-4,12-13H,5-9,17H2,(H,18,20)(H,19,21);1H/t12-,13+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 406.71 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120789131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).