(2S,5R)-5-(aminomethyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]oxolane-2-carboxamide

C17H22N6O3 — CID 120798080

IUPAC(2S,5R)-5-(aminomethyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]oxolane-2-carboxamide
SMILESCC(C(=O)Nc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1)n1cncn1
InChIInChI=1S/C17H22N6O3/c1-11(23-10-19-9-20-23)16(24)21-12-2-4-13(5-3-12)22-17(25)15-7-6-14(8-18)26-15/h2-5,9-11,14-15H,6-8,18H2,1H3,(H,21,24)(H,22,25)/t11?,14-,15+/m1/s1
InChIKeyJVFUBVIPLLGZNW-JBAPVGOWSA-N
MW358.40 g/mol
LogP0.92
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]oxolane-2-carboxamide (PubChem CID 120798080) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]oxolane-2-carboxamide
PubChem CID120798080
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]oxolane-2-carboxamide
SMILESCC(C(=O)Nc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1)n1cncn1
InChIInChI=1S/C17H22N6O3/c1-11(23-10-19-9-20-23)16(24)21-12-2-4-13(5-3-12)22-17(25)15-7-6-14(8-18)26-15/h2-5,9-11,14-15H,6-8,18H2,1H3,(H,21,24)(H,22,25)/t11?,14-,15+/m1/s1
InChIKeyJVFUBVIPLLGZNW-JBAPVGOWSA-N
XLogP0.92
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120786907
(2S,5R)-5-(aminomethyl)-N-(4-propan-2-ylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782887
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708
2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180633
(2S,5R)-5-(aminomethyl)-N-[4-(carbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785402
(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
2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride
CID 119848887
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2R,3S)-2-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]morpholine-3-carboxamide
CID 120939084
3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
CID 46403524
(2R)-N-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 32592112

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]oxolane-2-carboxamide (CID 120798080) is (2S,5R)-5-(aminomethyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]oxolane-2-carboxamide is CC(C(=O)Nc1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1)n1cncn1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]oxolane-2-carboxamide?
The InChIKey is JVFUBVIPLLGZNW-JBAPVGOWSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-11(23-10-19-9-20-23)16(24)21-12-2-4-13(5-3-12)22-17(25)15-7-6-14(8-18)26-15/h2-5,9-11,14-15H,6-8,18H2,1H3,(H,21,24)(H,22,25)/t11?,14-,15+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]oxolane-2-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 120798080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).