N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-2-ethylbutanamide

C19H29N3O5 — CID 162965648

IUPACN-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NC[C@@H]1O[C@@H](CC(=O)NCc2cccnc2)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H29N3O5/c1-3-13(4-2)19(26)22-11-15-18(25)17(24)14(27-15)8-16(23)21-10-12-6-5-7-20-9-12/h5-7,9,13-15,17-18,24-25H,3-4,8,10-11H2,1-2H3,(H,21,23)(H,22,26)/t14-,15-,17-,18+/m0/s1
InChIKeyPVCMHYSRFXZHOL-UOVPBQLFSA-N
MW379.46 g/mol
LogP0.13
Rot. Bonds9

About N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-2-ethylbutanamide

N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-2-ethylbutanamide (PubChem CID 162965648) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-2-ethylbutanamide
PubChem CID162965648
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC NameN-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NC[C@@H]1O[C@@H](CC(=O)NCc2cccnc2)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H29N3O5/c1-3-13(4-2)19(26)22-11-15-18(25)17(24)14(27-15)8-16(23)21-10-12-6-5-7-20-9-12/h5-7,9,13-15,17-18,24-25H,3-4,8,10-11H2,1-2H3,(H,21,23)(H,22,26)/t14-,15-,17-,18+/m0/s1
InChIKeyPVCMHYSRFXZHOL-UOVPBQLFSA-N
XLogP0.13
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3,4-dihydroxy-5-[(propan-2-ylcarbamoylamino)methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 74735286
N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-4-(dimethylamino)benzamide
CID 162808102
2-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 163134585
2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(4-methylphenyl)carbamoylamino]methyl]oxolan-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 162942227
2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid
CID 65218846
2-amino-N-(pyridin-3-ylmethyl)butanamide
CID 43649510
3-(aminomethyl)-N-(pyridin-3-ylmethyl)pentanamide
CID 81071444
2-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 162790503
3-[acetyl(butan-2-yl)amino]-N-(pyridin-3-ylmethyl)propanamide
CID 113116146
4-(2-ethylbutanoyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 3790675
5-bromo-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 750404
3-methoxy-N-(pyridin-3-ylmethyl)propanamide
CID 110839174

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-2-ethylbutanamide?
The IUPAC name of N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-2-ethylbutanamide (CID 162965648) is N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-2-ethylbutanamide.
What is the SMILES notation for N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-2-ethylbutanamide?
The canonical SMILES for N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-2-ethylbutanamide is CCC(CC)C(=O)NC[C@@H]1O[C@@H](CC(=O)NCc2cccnc2)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-2-ethylbutanamide?
The InChIKey is PVCMHYSRFXZHOL-UOVPBQLFSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-3-13(4-2)19(26)22-11-15-18(25)17(24)14(27-15)8-16(23)21-10-12-6-5-7-20-9-12/h5-7,9,13-15,17-18,24-25H,3-4,8,10-11H2,1-2H3,(H,21,23)(H,22,26)/t14-,15-,17-,18+/m0/s1.
What are the key properties of N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-2-ethylbutanamide?
N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-2-ethylbutanamide has a molecular weight of 379.46 g/mol, XLogP of 0.13, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]oxolan-2-yl]methyl]-2-ethylbutanamide is sourced from PubChem (CID 162965648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).