N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzamide

C25H30N2O4 — CID 100532119

IUPACN-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzamide
SMILESC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C25H30N2O4/c1-17(31-20-13-12-18-7-2-3-8-19(18)15-20)24(28)27-23-11-5-4-10-22(23)25(29)26-16-21-9-6-14-30-21/h4-5,10-13,15,17,21H,2-3,6-9,14,16H2,1H3,(H,26,29)(H,27,28)/t17-,21+/m1/s1
InChIKeyUMTYCMDDTJGLFR-UTKZUKDTSA-N
MW422.53 g/mol
LogP3.88
Rot. Bonds7

About N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzamide

N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzamide (PubChem CID 100532119) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzamide.

Molecular Properties

Compound NameN-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzamide
PubChem CID100532119
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC NameN-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzamide
SMILESC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C25H30N2O4/c1-17(31-20-13-12-18-7-2-3-8-19(18)15-20)24(28)27-23-11-5-4-10-22(23)25(29)26-16-21-9-6-14-30-21/h4-5,10-13,15,17,21H,2-3,6-9,14,16H2,1H3,(H,26,29)(H,27,28)/t17-,21+/m1/s1
InChIKeyUMTYCMDDTJGLFR-UTKZUKDTSA-N
XLogP3.88
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 40746933
2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 30753760
2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415608
2-[[(2S)-2-(2-ethylphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 30380376
N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzamide
CID 30393276
2-[[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 41084504
2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid
CID 154795586
2-[[(2R)-2-chloropropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92660378
2-(2-naphthalen-2-yloxybutanoylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 46771645
2-[2-(4-fluorophenoxy)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133255501
2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92647201
2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8843753

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzamide?
The IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzamide (CID 100532119) is N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzamide.
What is the SMILES notation for N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzamide?
The canonical SMILES for N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzamide is C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzamide?
The InChIKey is UMTYCMDDTJGLFR-UTKZUKDTSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-17(31-20-13-12-18-7-2-3-8-19(18)15-20)24(28)27-23-11-5-4-10-22(23)25(29)26-16-21-9-6-14-30-21/h4-5,10-13,15,17,21H,2-3,6-9,14,16H2,1H3,(H,26,29)(H,27,28)/t17-,21+/m1/s1.
What are the key properties of N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzamide?
N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzamide has a molecular weight of 422.53 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzamide is sourced from PubChem (CID 100532119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).