N-[3-[3-[1,5-bis[2-[2-[4-[6-(2-azidoethoxy)-2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]hydrazinyl]pentan-3-yloxy]-3-methylbutoxy]-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide

C67H130N12O11S2 — CID 121265060

About N-[3-[3-[1,5-bis[2-[2-[4-[6-(2-azidoethoxy)-2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]hydrazinyl]pentan-3-yloxy]-3-methylbutoxy]-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide

N-[3-[3-[1,5-bis[2-[2-[4-[6-(2-azidoethoxy)-2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]hydrazinyl]pentan-3-yloxy]-3-methylbutoxy]-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide (PubChem CID 121265060) has the molecular formula C67H130N12O11S2 and a molecular weight of 1343.98 g/mol. Its IUPAC name is N-[3-[3-[1,5-bis[2-[2-[4-[6-(2-azidoethoxy)-2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]hydrazinyl]pentan-3-yloxy]-3-methylbutoxy]-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide.

Molecular Properties

• Compound Name: N-[3-[3-[1,5-bis[2-[2-[4-[6-(2-azidoethoxy)-2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]hydrazinyl]pentan-3-yloxy]-3-methylbutoxy]-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide
• PubChem CID: 121265060
• Molecular Formula: C67H130N12O11S2
• Molecular Weight: 1343.98 g/mol
• Exact Mass: 1342.94
• IUPAC Name: N-[3-[3-[1,5-bis[2-[2-[4-[6-(2-azidoethoxy)-2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]hydrazinyl]pentan-3-yloxy]-3-methylbutoxy]-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide
• SMILES: CC(C)(C)OC(COCCN=[N+]=[N-])CC(C)(C)C(C)(C)OCCC(C)(C)OCCNNCCC(CCNNCCOC(C)(C)CCOC(C)(C)C(C)(C)CC(COCCN=[N+]=[N-])OC(C)(C)C)OC(C)(C)CCOC(C)(C)CCNC(=O)CCSSc1ccccn1
• InChI: InChI=1S/C67H130N12O11S2/c1-58(2,3)88-54(51-81-44-37-76-78-68)49-60(7,8)66(19,20)86-42-30-63(13,14)84-46-39-74-72-34-26-53(90-65(17,18)32-41-83-62(11,12)29-36-70-56(80)28-48-91-92-57-25-23-24-33-71-57)27-35-73-75-40-47-85-64(15,16)31-43-87-67(21,22)61(9,10)50-55(89-59(4,5)6)52-82-45-38-77-79-69/h23-25,33,53-55,72-75H,26-32,34-52H2,1-22H3,(H,70,80)
• InChIKey: FTHAINBSKOAAMM-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 279.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 56
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.98
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[1,5-bis[2-[2-[4-[6-(2-azidoethoxy)-2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]hydrazinyl]pentan-3-yloxy]-3-methylbutoxy]-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide?

The IUPAC name of N-[3-[3-[1,5-bis[2-[2-[4-[6-(2-azidoethoxy)-2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]hydrazinyl]pentan-3-yloxy]-3-methylbutoxy]-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide (CID 121265060) is N-[3-[3-[1,5-bis[2-[2-[4-[6-(2-azidoethoxy)-2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]hydrazinyl]pentan-3-yloxy]-3-methylbutoxy]-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide.

What is the SMILES notation for N-[3-[3-[1,5-bis[2-[2-[4-[6-(2-azidoethoxy)-2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]hydrazinyl]pentan-3-yloxy]-3-methylbutoxy]-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide?

The canonical SMILES for N-[3-[3-[1,5-bis[2-[2-[4-[6-(2-azidoethoxy)-2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]hydrazinyl]pentan-3-yloxy]-3-methylbutoxy]-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide is CC(C)(C)OC(COCCN=[N+]=[N-])CC(C)(C)C(C)(C)OCCC(C)(C)OCCNNCCC(CCNNCCOC(C)(C)CCOC(C)(C)C(C)(C)CC(COCCN=[N+]=[N-])OC(C)(C)C)OC(C)(C)CCOC(C)(C)CCNC(=O)CCSSc1ccccn1.

What is the InChIKey of N-[3-[3-[1,5-bis[2-[2-[4-[6-(2-azidoethoxy)-2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]hydrazinyl]pentan-3-yloxy]-3-methylbutoxy]-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide?

The InChIKey is FTHAINBSKOAAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H130N12O11S2/c1-58(2,3)88-54(51-81-44-37-76-78-68)49-60(7,8)66(19,20)86-42-30-63(13,14)84-46-39-74-72-34-26-53(90-65(17,18)32-41-83-62(11,12)29-36-70-56(80)28-48-91-92-57-25-23-24-33-71-57)27-35-73-75-40-47-85-64(15,16)31-43-87-67(21,22)61(9,10)50-55(89-59(4,5)6)52-82-45-38-77-79-69/h23-25,33,53-55,72-75H,26-32,34-52H2,1-22H3,(H,70,80).

What are the key properties of N-[3-[3-[1,5-bis[2-[2-[4-[6-(2-azidoethoxy)-2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]hydrazinyl]pentan-3-yloxy]-3-methylbutoxy]-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide?

N-[3-[3-[1,5-bis[2-[2-[4-[6-(2-azidoethoxy)-2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]hydrazinyl]pentan-3-yloxy]-3-methylbutoxy]-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide has a molecular weight of 1343.98 g/mol, XLogP of 13.85, 56 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[1,5-bis[2-[2-[4-[6-(2-azidoethoxy)-2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]hexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl]hydrazinyl]pentan-3-yloxy]-3-methylbutoxy]-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide is sourced from PubChem (CID 121265060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).