(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride

C19H23ClN4O3 — CID 120785329

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)O1
InChIInChI=1S/C19H22N4O3.ClH/c20-12-16-9-10-17(26-16)18(24)21-14-7-4-8-15(11-14)23-19(25)22-13-5-2-1-3-6-13;/h1-8,11,16-17H,9-10,12,20H2,(H,21,24)(H2,22,23,25);1H/t16-,17+;/m1./s1
InChIKeyLBYSDVAXAFSWHB-PPPUBMIESA-N
MW390.87 g/mol
LogP3.20
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120785329) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120785329
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)O1
InChIInChI=1S/C19H22N4O3.ClH/c20-12-16-9-10-17(26-16)18(24)21-14-7-4-8-15(11-14)23-19(25)22-13-5-2-1-3-6-13;/h1-8,11,16-17H,9-10,12,20H2,(H,21,24)(H2,22,23,25);1H/t16-,17+;/m1./s1
InChIKeyLBYSDVAXAFSWHB-PPPUBMIESA-N
XLogP3.20
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2S,5R)-5-(aminomethyl)-N-[3-(methylcarbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785446
(2S,5R)-5-(aminomethyl)-N-(3-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801761
3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid
CID 115339928
(2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782725
(2S,5R)-5-(aminomethyl)-N-[3-(benzylsulfonylmethyl)phenyl]oxolane-2-carboxamide
CID 120794006
(2S,5R)-5-(aminomethyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120787279
(2S,5R)-5-(aminomethyl)-N-(4-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801765
(2S,5R)-5-(aminomethyl)-N-[4-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785287
(2S,5R)-5-(aminomethyl)-N-(3-ethoxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120786061
(2S,5R)-5-(aminomethyl)-N-[3-(2-amino-2-oxoethoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785449
(2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120799454

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride (CID 120785329) is (2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is LBYSDVAXAFSWHB-PPPUBMIESA-N. The full InChI is InChI=1S/C19H22N4O3.ClH/c20-12-16-9-10-17(26-16)18(24)21-14-7-4-8-15(11-14)23-19(25)22-13-5-2-1-3-6-13;/h1-8,11,16-17H,9-10,12,20H2,(H,21,24)(H2,22,23,25);1H/t16-,17+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 390.87 g/mol, XLogP of 3.20, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120785329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).