(2S,5R)-5-(aminomethyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]oxolane-2-carboxamide

C21H25N3O3 — CID 120789000

IUPAC(2S,5R)-5-(aminomethyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]oxolane-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(CNC(=O)[C@@H]3CC[C@H](CN)O3)c2)cc1
InChIInChI=1S/C21H25N3O3/c1-14-5-7-16(8-6-14)20(25)24-17-4-2-3-15(11-17)13-23-21(26)19-10-9-18(12-22)27-19/h2-8,11,18-19H,9-10,12-13,22H2,1H3,(H,23,26)(H,24,25)/t18-,19+/m1/s1
InChIKeyMAPMXQKARURJOS-MOPGFXCFSA-N
MW367.45 g/mol
LogP2.37
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]oxolane-2-carboxamide (PubChem CID 120789000) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]oxolane-2-carboxamide
PubChem CID120789000
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]oxolane-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(CNC(=O)[C@@H]3CC[C@H](CN)O3)c2)cc1
InChIInChI=1S/C21H25N3O3/c1-14-5-7-16(8-6-14)20(25)24-17-4-2-3-15(11-17)13-23-21(26)19-10-9-18(12-22)27-19/h2-8,11,18-19H,9-10,12-13,22H2,1H3,(H,23,26)(H,24,25)/t18-,19+/m1/s1
InChIKeyMAPMXQKARURJOS-MOPGFXCFSA-N
XLogP2.37
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;dihydrochloride
CID 120801097
(2S,5R)-5-(aminomethyl)-N-[2-(3-ethylanilino)-2-oxoethyl]oxolane-2-carboxamide;hydrochloride
CID 120791103
methyl 3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]benzoate;hydrochloride
CID 120785903
(2S,5R)-5-(aminomethyl)-N-[[4-(3-methylphenyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120794001
(2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120786945
N-[3-[[(1-aminocyclopropanecarbonyl)amino]methyl]phenyl]-4-methylbenzamide
CID 119740472
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708
3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid
CID 115339928
(2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120799454
(2S,5R)-5-(aminomethyl)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120790023
(2S,5R)-5-(aminomethyl)-N-[(4-tert-butylphenyl)methyl]oxolane-2-carboxamide
CID 120785936
N-[3-[[(4-acetamidobenzoyl)amino]methyl]phenyl]-4-methylbenzamide
CID 60535740

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]oxolane-2-carboxamide (CID 120789000) is (2S,5R)-5-(aminomethyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]oxolane-2-carboxamide is Cc1ccc(C(=O)Nc2cccc(CNC(=O)[C@@H]3CC[C@H](CN)O3)c2)cc1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]oxolane-2-carboxamide?
The InChIKey is MAPMXQKARURJOS-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14-5-7-16(8-6-14)20(25)24-17-4-2-3-15(11-17)13-23-21(26)19-10-9-18(12-22)27-19/h2-8,11,18-19H,9-10,12-13,22H2,1H3,(H,23,26)(H,24,25)/t18-,19+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]oxolane-2-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 2.37, 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-methylbenzoyl)amino]phenyl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 120789000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).