2-(pyridin-2-yldisulfanyl)ethyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(2R,3S)-3-hydroxypentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C43H74N6O9S2 — CID 135141042

About 2-(pyridin-2-yldisulfanyl)ethyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(2R,3S)-3-hydroxypentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

2-(pyridin-2-yldisulfanyl)ethyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(2R,3S)-3-hydroxypentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 135141042) has the molecular formula C43H74N6O9S2 and a molecular weight of 883.23 g/mol. Its IUPAC name is 2-(pyridin-2-yldisulfanyl)ethyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(2R,3S)-3-hydroxypentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 2-(pyridin-2-yldisulfanyl)ethyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(2R,3S)-3-hydroxypentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 135141042
• Molecular Formula: C43H74N6O9S2
• Molecular Weight: 883.23 g/mol
• Exact Mass: 882.50
• IUPAC Name: 2-(pyridin-2-yldisulfanyl)ethyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(2R,3S)-3-hydroxypentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)CC)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCCSSc1ccccn1)C(C)C
• InChI: InChI=1S/C43H74N6O9S2/c1-14-28(7)38(33(56-12)25-35(51)49-22-18-19-31(49)39(57-13)29(8)40(52)45-30(9)32(50)15-2)47(10)42(54)36(26(3)4)46-41(53)37(27(5)6)48(11)43(55)58-23-24-59-60-34-20-16-17-21-44-34/h16-17,20-21,26-33,36-39,50H,14-15,18-19,22-25H2,1-13H3,(H,45,52)(H,46,53)/t28-,29+,30+,31?,32-,33+,36-,37-,38-,39+/m0/s1
• InChIKey: YCUKTRJJAAHGFE-GYMLPRGVSA-N
• XLogP: 5.25
• TPSA: 179.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.23
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 2-(pyridin-2-yldisulfanyl)ethyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(2R,3S)-3-hydroxypentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of 2-(pyridin-2-yldisulfanyl)ethyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(2R,3S)-3-hydroxypentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 135141042) is 2-(pyridin-2-yldisulfanyl)ethyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(2R,3S)-3-hydroxypentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for 2-(pyridin-2-yldisulfanyl)ethyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(2R,3S)-3-hydroxypentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for 2-(pyridin-2-yldisulfanyl)ethyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(2R,3S)-3-hydroxypentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)CC)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCCSSc1ccccn1)C(C)C.

What is the InChIKey of 2-(pyridin-2-yldisulfanyl)ethyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(2R,3S)-3-hydroxypentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is YCUKTRJJAAHGFE-GYMLPRGVSA-N. The full InChI is InChI=1S/C43H74N6O9S2/c1-14-28(7)38(33(56-12)25-35(51)49-22-18-19-31(49)39(57-13)29(8)40(52)45-30(9)32(50)15-2)47(10)42(54)36(26(3)4)46-41(53)37(27(5)6)48(11)43(55)58-23-24-59-60-34-20-16-17-21-44-34/h16-17,20-21,26-33,36-39,50H,14-15,18-19,22-25H2,1-13H3,(H,45,52)(H,46,53)/t28-,29+,30+,31?,32-,33+,36-,37-,38-,39+/m0/s1.

What are the key properties of 2-(pyridin-2-yldisulfanyl)ethyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(2R,3S)-3-hydroxypentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

2-(pyridin-2-yldisulfanyl)ethyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(2R,3S)-3-hydroxypentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 883.23 g/mol, XLogP of 5.25, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(pyridin-2-yldisulfanyl)ethyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[2-[(1R,2R)-3-[[(2R,3S)-3-hydroxypentan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 135141042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).