N-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-propylsulfanylpropoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide

C42H78N2O22S4 — CID 174117395

About N-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-propylsulfanylpropoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide

N-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-propylsulfanylpropoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide (PubChem CID 174117395) has the molecular formula C42H78N2O22S4 and a molecular weight of 1091.35 g/mol. Its IUPAC name is N-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-propylsulfanylpropoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-propylsulfanylpropoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide
• PubChem CID: 174117395
• Molecular Formula: C42H78N2O22S4
• Molecular Weight: 1091.35 g/mol
• Exact Mass: 1090.39
• IUPAC Name: N-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-propylsulfanylpropoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide
• SMILES: CCCSCCCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OCCCSCCNC(=O)CS[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)[C@H]2OCCCSCCN)O[C@@H]1O
• InChI: InChI=1S/C42H78N2O22S4/c1-2-11-67-12-3-8-58-36-32(53)29(50)24(63-39(36)57)19-61-41-38(60-9-4-13-68-15-6-43)34(55)30(51)25(65-41)20-62-40-37(33(54)28(49)22(17-45)64-40)59-10-5-14-69-16-7-44-26(47)21-70-42-35(56)31(52)27(48)23(18-46)66-42/h22-25,27-42,45-46,48-57H,2-21,43H2,1H3,(H,44,47)/t22-,23?,24-,25-,27-,28-,29-,30-,31+,32+,33+,34+,35?,36-,37-,38-,39+,40+,41+,42-/m1/s1
• InChIKey: VIPBUESVBJNYGS-QUVYAGSSSA-N
• XLogP: -5.11
• TPSA: 380.95 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 33
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.35
LogP ≤ 5	-5.11
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-propylsulfanylpropoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide?

The IUPAC name of N-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-propylsulfanylpropoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide (CID 174117395) is N-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-propylsulfanylpropoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-propylsulfanylpropoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide?

The canonical SMILES for N-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-propylsulfanylpropoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide is CCCSCCCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OCCCSCCNC(=O)CS[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)[C@H]2OCCCSCCN)O[C@@H]1O.

What is the InChIKey of N-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-propylsulfanylpropoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide?

The InChIKey is VIPBUESVBJNYGS-QUVYAGSSSA-N. The full InChI is InChI=1S/C42H78N2O22S4/c1-2-11-67-12-3-8-58-36-32(53)29(50)24(63-39(36)57)19-61-41-38(60-9-4-13-68-15-6-43)34(55)30(51)25(65-41)20-62-40-37(33(54)28(49)22(17-45)64-40)59-10-5-14-69-16-7-44-26(47)21-70-42-35(56)31(52)27(48)23(18-46)66-42/h22-25,27-42,45-46,48-57H,2-21,43H2,1H3,(H,44,47)/t22-,23?,24-,25-,27-,28-,29-,30-,31+,32+,33+,34+,35?,36-,37-,38-,39+,40+,41+,42-/m1/s1.

What are the key properties of N-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-propylsulfanylpropoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide?

N-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-propylsulfanylpropoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide has a molecular weight of 1091.35 g/mol, XLogP of -5.11, 33 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-propylsulfanylpropoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide is sourced from PubChem (CID 174117395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).