N-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[[4-[[3-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanamide

C42H68N2O24S2 — CID 10418613

About N-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[[4-[[3-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanamide

N-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[[4-[[3-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanamide (PubChem CID 10418613) has the molecular formula C42H68N2O24S2 and a molecular weight of 1049.13 g/mol. Its IUPAC name is N-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[[4-[[3-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[[4-[[3-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanamide
• PubChem CID: 10418613
• Molecular Formula: C42H68N2O24S2
• Molecular Weight: 1049.13 g/mol
• Exact Mass: 1048.36
• IUPAC Name: N-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[[4-[[3-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanamide
• SMILES: O=C(CCSCc1ccc(CSCCC(=O)NCCO[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1)NCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C42H68N2O24S2/c45-13-21-27(51)29(53)33(57)41(63-21)67-37-23(15-47)65-39(35(59)31(37)55)61-9-7-43-25(49)5-11-69-17-19-1-2-20(4-3-19)18-70-12-6-26(50)44-8-10-62-40-36(60)32(56)38(24(16-48)66-40)68-42-34(58)30(54)28(52)22(14-46)64-42/h1-4,21-24,27-42,45-48,51-60H,5-18H2,(H,43,49)(H,44,50)/t21-,22-,23-,24-,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42-/m1/s1
• InChIKey: FTNQXNASNXSXON-TWJINVIDSA-N
• XLogP: -7.55
• TPSA: 415.26 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.13
LogP ≤ 5	-7.55
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[[4-[[3-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanamide?

The IUPAC name of N-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[[4-[[3-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanamide (CID 10418613) is N-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[[4-[[3-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanamide.

What is the SMILES notation for N-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[[4-[[3-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanamide?

The canonical SMILES for N-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[[4-[[3-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanamide is O=C(CCSCc1ccc(CSCCC(=O)NCCO[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1)NCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.

What is the InChIKey of N-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[[4-[[3-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanamide?

The InChIKey is FTNQXNASNXSXON-TWJINVIDSA-N. The full InChI is InChI=1S/C42H68N2O24S2/c45-13-21-27(51)29(53)33(57)41(63-21)67-37-23(15-47)65-39(35(59)31(37)55)61-9-7-43-25(49)5-11-69-17-19-1-2-20(4-3-19)18-70-12-6-26(50)44-8-10-62-40-36(60)32(56)38(24(16-48)66-40)68-42-34(58)30(54)28(52)22(14-46)64-42/h1-4,21-24,27-42,45-48,51-60H,5-18H2,(H,43,49)(H,44,50)/t21-,22-,23-,24-,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-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[[4-[[3-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanamide?

N-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[[4-[[3-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanamide has a molecular weight of 1049.13 g/mol, XLogP of -7.55, 26 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[[4-[[3-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-3-oxopropyl]sulfanylmethyl]phenyl]methylsulfanyl]propanamide is sourced from PubChem (CID 10418613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).