N-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5S)-1,4-diamino-2,5,6-trihydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]propanamide

C15H31N3O9 — CID 21126738

IUPACN-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5S)-1,4-diamino-2,5,6-trihydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]propanamide
SMILESCCC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](N)[C@H](O)CO)[C@@H](O)CN)O[C@@H]1CO
InChIInChI=1S/C15H31N3O9/c1-2-9(23)18-11-8(5-20)26-15(13(25)12(11)24)27-14(6(21)3-16)10(17)7(22)4-19/h6-8,10-15,19-22,24-25H,2-5,16-17H2,1H3,(H,18,23)/t6-,7+,8+,10+,11+,12-,13+,14+,15+/m0/s1
InChIKeyJFNOZOIQSSNDRN-KLIZIYMWSA-N
MW397.43 g/mol
LogP-5.29
Rot. Bonds10

About N-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5S)-1,4-diamino-2,5,6-trihydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]propanamide

N-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5S)-1,4-diamino-2,5,6-trihydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]propanamide (PubChem CID 21126738) has the molecular formula C15H31N3O9 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5S)-1,4-diamino-2,5,6-trihydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]propanamide.

Molecular Properties

Compound NameN-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5S)-1,4-diamino-2,5,6-trihydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]propanamide
PubChem CID21126738
Molecular FormulaC15H31N3O9
Molecular Weight397.43 g/mol
Exact Mass397.21
IUPAC NameN-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5S)-1,4-diamino-2,5,6-trihydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]propanamide
SMILESCCC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](N)[C@H](O)CO)[C@@H](O)CN)O[C@@H]1CO
InChIInChI=1S/C15H31N3O9/c1-2-9(23)18-11-8(5-20)26-15(13(25)12(11)24)27-14(6(21)3-16)10(17)7(22)4-19/h6-8,10-15,19-22,24-25H,2-5,16-17H2,1H3,(H,18,23)/t6-,7+,8+,10+,11+,12-,13+,14+,15+/m0/s1
InChIKeyJFNOZOIQSSNDRN-KLIZIYMWSA-N
XLogP-5.29
TPSA220.98 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500397.43
LogP ≤ 5-5.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5S)-1,4-diamino-2,5,6-trihydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]propanamide?
The IUPAC name of N-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5S)-1,4-diamino-2,5,6-trihydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]propanamide (CID 21126738) is N-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5S)-1,4-diamino-2,5,6-trihydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]propanamide.
What is the SMILES notation for N-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5S)-1,4-diamino-2,5,6-trihydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]propanamide?
The canonical SMILES for N-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5S)-1,4-diamino-2,5,6-trihydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]propanamide is CCC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](N)[C@H](O)CO)[C@@H](O)CN)O[C@@H]1CO.
What is the InChIKey of N-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5S)-1,4-diamino-2,5,6-trihydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]propanamide?
The InChIKey is JFNOZOIQSSNDRN-KLIZIYMWSA-N. The full InChI is InChI=1S/C15H31N3O9/c1-2-9(23)18-11-8(5-20)26-15(13(25)12(11)24)27-14(6(21)3-16)10(17)7(22)4-19/h6-8,10-15,19-22,24-25H,2-5,16-17H2,1H3,(H,18,23)/t6-,7+,8+,10+,11+,12-,13+,14+,15+/m0/s1.
What are the key properties of N-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5S)-1,4-diamino-2,5,6-trihydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]propanamide?
N-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5S)-1,4-diamino-2,5,6-trihydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]propanamide has a molecular weight of 397.43 g/mol, XLogP of -5.29, 10 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5S)-1,4-diamino-2,5,6-trihydroxyhexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]propanamide is sourced from PubChem (CID 21126738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).