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

C19H28ClN3O4 — CID 120790023

IUPAC(2S,5R)-5-(aminomethyl)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCc2cccc(C(=O)NCC3CCCO3)c2)O1
InChIInChI=1S/C19H27N3O4.ClH/c20-10-15-6-7-17(26-15)19(24)21-11-13-3-1-4-14(9-13)18(23)22-12-16-5-2-8-25-16;/h1,3-4,9,15-17H,2,5-8,10-12,20H2,(H,21,24)(H,22,23);1H/t15-,16?,17+;/m1./s1
InChIKeyYJPDTCAVVJXUBI-FTULMVJFSA-N
MW397.90 g/mol
LogP1.14
Rot. Bonds7

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

(2S,5R)-5-(aminomethyl)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120790023) has the molecular formula C19H28ClN3O4 and a molecular weight of 397.90 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120790023
Molecular FormulaC19H28ClN3O4
Molecular Weight397.90 g/mol
Exact Mass397.18
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCc2cccc(C(=O)NCC3CCCO3)c2)O1
InChIInChI=1S/C19H27N3O4.ClH/c20-10-15-6-7-17(26-15)19(24)21-11-13-3-1-4-14(9-13)18(23)22-12-16-5-2-8-25-16;/h1,3-4,9,15-17H,2,5-8,10-12,20H2,(H,21,24)(H,22,23);1H/t15-,16?,17+;/m1./s1
InChIKeyYJPDTCAVVJXUBI-FTULMVJFSA-N
XLogP1.14
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2-aminoacetyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 119305123
(2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120787107
methyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride
CID 120785903
3-amino-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119751885
3-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 110918492
3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 119751896
3-[(4-aminopentanoylamino)methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 120561368
N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]piperidine-3-carboxamide
CID 119305142
(2S,5R)-5-(aminomethyl)-N-(oxan-2-ylmethyl)oxolane-2-carboxamide
CID 120789270
3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 120590388
(2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120786945
3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 94816645

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride (CID 120790023) is (2S,5R)-5-(aminomethyl)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)NCc2cccc(C(=O)NCC3CCCO3)c2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is YJPDTCAVVJXUBI-FTULMVJFSA-N. The full InChI is InChI=1S/C19H27N3O4.ClH/c20-10-15-6-7-17(26-15)19(24)21-11-13-3-1-4-14(9-13)18(23)22-12-16-5-2-8-25-16;/h1,3-4,9,15-17H,2,5-8,10-12,20H2,(H,21,24)(H,22,23);1H/t15-,16?,17+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 397.90 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120790023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).