(2S,5R)-5-(aminomethyl)-N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride

C16H23BrClN3O3 — CID 120790961

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride
SMILESCc1cc(Br)ccc1NC(=O)CCNC(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C16H22BrN3O3.ClH/c1-10-8-11(17)2-4-13(10)20-15(21)6-7-19-16(22)14-5-3-12(9-18)23-14;/h2,4,8,12,14H,3,5-7,9,18H2,1H3,(H,19,22)(H,20,21);1H/t12-,14+;/m1./s1
InChIKeyQPORGBZCBVVGEE-OJMBIDBESA-N
MW420.74 g/mol
LogP2.13
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120790961) has the molecular formula C16H23BrClN3O3 and a molecular weight of 420.74 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120790961
Molecular FormulaC16H23BrClN3O3
Molecular Weight420.74 g/mol
Exact Mass419.06
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride
SMILESCc1cc(Br)ccc1NC(=O)CCNC(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C16H22BrN3O3.ClH/c1-10-8-11(17)2-4-13(10)20-15(21)6-7-19-16(22)14-5-3-12(9-18)23-14;/h2,4,8,12,14H,3,5-7,9,18H2,1H3,(H,19,22)(H,20,21);1H/t12-,14+;/m1./s1
InChIKeyQPORGBZCBVVGEE-OJMBIDBESA-N
XLogP2.13
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.74
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]oxolane-2-carboxamide
CID 120795982
(2S,5R)-5-(aminomethyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120789465
(2S,5R)-5-(aminomethyl)-N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782775
(2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide
CID 120782948
(2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120789131
(2S,5R)-5-(aminomethyl)-N-[3-(benzylamino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride
CID 120790955
(2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide
CID 120791324
N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide
CID 111092341
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 27781440
(2S,5R)-5-(aminomethyl)-N-[2-(3,5-dimethylphenyl)ethyl]oxolane-2-carboxamide
CID 120794626
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608
3-[(2-aminoacetyl)amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 119312307

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride (CID 120790961) is (2S,5R)-5-(aminomethyl)-N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride is Cc1cc(Br)ccc1NC(=O)CCNC(=O)[C@@H]1CC[C@H](CN)O1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is QPORGBZCBVVGEE-OJMBIDBESA-N. The full InChI is InChI=1S/C16H22BrN3O3.ClH/c1-10-8-11(17)2-4-13(10)20-15(21)6-7-19-16(22)14-5-3-12(9-18)23-14;/h2,4,8,12,14H,3,5-7,9,18H2,1H3,(H,19,22)(H,20,21);1H/t12-,14+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 420.74 g/mol, XLogP of 2.13, 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-[3-(4-bromo-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120790961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).