(2R)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2H-triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]hexanamide

C73H118N20O29S2 — CID 153310910

About (2R)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2H-triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]hexanamide

(2R)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2H-triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]hexanamide (PubChem CID 153310910) has the molecular formula C73H118N20O29S2 and a molecular weight of 1803.99 g/mol. Its IUPAC name is (2R)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2H-triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]hexanamide.

Molecular Properties

• Compound Name: (2R)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2H-triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]hexanamide
• PubChem CID: 153310910
• Molecular Formula: C73H118N20O29S2
• Molecular Weight: 1803.99 g/mol
• Exact Mass: 1802.78
• IUPAC Name: (2R)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2H-triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]hexanamide
• SMILES: CC(=O)NC1C(OCCOCCc2n[nH]nc2CN(Cc2cn(CCOCCOC3OC(CO)C(O)C(O)C3NC(C)=O)nn2)[C@H](CCCCN(Cc2cn(CCOCCOC3OC(CO)C(O)C(O)C3NC(C)=O)nn2)Cc2cn(CCOCCOC3OC(CO)C(O)C(O)C3NC(C)=O)nn2)C(=O)NCCSSc2ccccn2)OC(CO)C(O)C1O
• InChI: InChI=1S/C73H118N20O29S2/c1-42(98)76-57-65(106)61(102)52(38-94)119-70(57)115-26-22-111-18-11-49-50(84-85-83-49)37-90(33-48-36-93(88-82-48)17-21-114-25-29-118-73-60(79-45(4)101)68(109)64(105)55(41-97)122-73)51(69(110)75-13-30-123-124-56-10-5-7-12-74-56)9-6-8-14-89(31-46-34-91(86-80-46)15-19-112-23-27-116-71-58(77-43(2)99)66(107)62(103)53(39-95)120-71)32-47-35-92(87-81-47)16-20-113-24-28-117-72-59(78-44(3)100)67(108)63(104)54(40-96)121-72/h5,7,10,12,34-36,51-55,57-68,70-73,94-97,102-109H,6,8-9,11,13-33,37-41H2,1-4H3,(H,75,110)(H,76,98)(H,77,99)(H,78,100)(H,79,101)(H,83,84,85)/t51-,52?,53?,54?,55?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,70?,71?,72?,73?/m1/s1
• InChIKey: JFBQKDVCYDDIJQ-PYOYDKGHSA-N
• XLogP: -8.78
• TPSA: 652.09 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 45
• Rotatable Bonds: 56
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1803.99
LogP ≤ 5	-8.78
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2H-triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]hexanamide?

The IUPAC name of (2R)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2H-triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]hexanamide (CID 153310910) is (2R)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2H-triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]hexanamide.

What is the SMILES notation for (2R)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2H-triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]hexanamide?

The canonical SMILES for (2R)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2H-triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]hexanamide is CC(=O)NC1C(OCCOCCc2n[nH]nc2CN(Cc2cn(CCOCCOC3OC(CO)C(O)C(O)C3NC(C)=O)nn2)[C@H](CCCCN(Cc2cn(CCOCCOC3OC(CO)C(O)C(O)C3NC(C)=O)nn2)Cc2cn(CCOCCOC3OC(CO)C(O)C(O)C3NC(C)=O)nn2)C(=O)NCCSSc2ccccn2)OC(CO)C(O)C1O.

What is the InChIKey of (2R)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2H-triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]hexanamide?

The InChIKey is JFBQKDVCYDDIJQ-PYOYDKGHSA-N. The full InChI is InChI=1S/C73H118N20O29S2/c1-42(98)76-57-65(106)61(102)52(38-94)119-70(57)115-26-22-111-18-11-49-50(84-85-83-49)37-90(33-48-36-93(88-82-48)17-21-114-25-29-118-73-60(79-45(4)101)68(109)64(105)55(41-97)122-73)51(69(110)75-13-30-123-124-56-10-5-7-12-74-56)9-6-8-14-89(31-46-34-91(86-80-46)15-19-112-23-27-116-71-58(77-43(2)99)66(107)62(103)53(39-95)120-71)32-47-35-92(87-81-47)16-20-113-24-28-117-72-59(78-44(3)100)67(108)63(104)54(40-96)121-72/h5,7,10,12,34-36,51-55,57-68,70-73,94-97,102-109H,6,8-9,11,13-33,37-41H2,1-4H3,(H,75,110)(H,76,98)(H,77,99)(H,78,100)(H,79,101)(H,83,84,85)/t51-,52?,53?,54?,55?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,70?,71?,72?,73?/m1/s1.

What are the key properties of (2R)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2H-triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]hexanamide?

(2R)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2H-triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]hexanamide has a molecular weight of 1803.99 g/mol, XLogP of -8.78, 56 rotatable bonds, 18 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2H-triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]hexanamide is sourced from PubChem (CID 153310910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).