N-[3-(2-aminoethylsulfanyl)propyl]-N-[(2S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide

C19H36N2O11S — CID 59843729

IUPACN-[3-(2-aminoethylsulfanyl)propyl]-N-[(2S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide
SMILESCC(=O)N(CCCSCCN)[C@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)C(O)C1O
InChIInChI=1S/C19H36N2O11S/c1-9(24)21(4-2-5-33-6-3-20)18-15(28)14(27)17(11(8-23)30-18)32-19-16(29)13(26)12(25)10(7-22)31-19/h10-19,22-23,25-29H,2-8,20H2,1H3/t10?,11-,12+,13+,14?,15?,16?,17-,18+,19+/m1/s1
InChIKeyMDJOZCUAMAQBST-XBTPPURHSA-N
MW500.57 g/mol
LogP-4.46
Rot. Bonds11

About N-[3-(2-aminoethylsulfanyl)propyl]-N-[(2S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide

N-[3-(2-aminoethylsulfanyl)propyl]-N-[(2S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide (PubChem CID 59843729) has the molecular formula C19H36N2O11S and a molecular weight of 500.57 g/mol. Its IUPAC name is N-[3-(2-aminoethylsulfanyl)propyl]-N-[(2S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(2-aminoethylsulfanyl)propyl]-N-[(2S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide
PubChem CID59843729
Molecular FormulaC19H36N2O11S
Molecular Weight500.57 g/mol
Exact Mass500.20
IUPAC NameN-[3-(2-aminoethylsulfanyl)propyl]-N-[(2S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide
SMILESCC(=O)N(CCCSCCN)[C@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)C(O)C1O
InChIInChI=1S/C19H36N2O11S/c1-9(24)21(4-2-5-33-6-3-20)18-15(28)14(27)17(11(8-23)30-18)32-19-16(29)13(26)12(25)10(7-22)31-19/h10-19,22-23,25-29H,2-8,20H2,1H3/t10?,11-,12+,13+,14?,15?,16?,17-,18+,19+/m1/s1
InChIKeyMDJOZCUAMAQBST-XBTPPURHSA-N
XLogP-4.46
TPSA215.63 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 5-4.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(2-aminoethylsulfanyl)propyl]-N-[(2S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide with MolForge

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Related Compounds

N-[3-(2-aminoethylsulfanyl)propyl]-N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide
CID 101018426
(2S,3S,5R)-2-[(3S,5S,6R)-6-[3-[2-(2-aminoethylsulfanyl)ethylsulfanyl]propyl-methoxyamino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126707561
N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-prop-2-ynylacetamide
CID 101465207
N-[(2R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-prop-2-ynylacetamide
CID 89140828
(2S,5R)-2-[(3S,5S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[methoxy-[3-(2-sulfanylethylsulfanyl)propyl]amino]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126707682
N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-octadecyldodecanamide
CID 100968060
acetic acid;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 162312820
acetic acid;2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 21287822
(2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11578641
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10462067
2-[[(2S)-5-[2-[3-[acetyl-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propylsulfanyl]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetic acid
CID 10557893
3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-pentylurea
CID 54543219

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminoethylsulfanyl)propyl]-N-[(2S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide?
The IUPAC name of N-[3-(2-aminoethylsulfanyl)propyl]-N-[(2S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide (CID 59843729) is N-[3-(2-aminoethylsulfanyl)propyl]-N-[(2S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide.
What is the SMILES notation for N-[3-(2-aminoethylsulfanyl)propyl]-N-[(2S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide?
The canonical SMILES for N-[3-(2-aminoethylsulfanyl)propyl]-N-[(2S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide is CC(=O)N(CCCSCCN)[C@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)C(O)C1O.
What is the InChIKey of N-[3-(2-aminoethylsulfanyl)propyl]-N-[(2S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide?
The InChIKey is MDJOZCUAMAQBST-XBTPPURHSA-N. The full InChI is InChI=1S/C19H36N2O11S/c1-9(24)21(4-2-5-33-6-3-20)18-15(28)14(27)17(11(8-23)30-18)32-19-16(29)13(26)12(25)10(7-22)31-19/h10-19,22-23,25-29H,2-8,20H2,1H3/t10?,11-,12+,13+,14?,15?,16?,17-,18+,19+/m1/s1.
What are the key properties of N-[3-(2-aminoethylsulfanyl)propyl]-N-[(2S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide?
N-[3-(2-aminoethylsulfanyl)propyl]-N-[(2S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide has a molecular weight of 500.57 g/mol, XLogP of -4.46, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoethylsulfanyl)propyl]-N-[(2S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]acetamide is sourced from PubChem (CID 59843729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).