[2-[2-[[3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxobutan-2-yl]oxy-hydroxymethyl]phenoxy]carbonylphenyl] pyridine-3-carboxylate

C57H74N4O12S2 — CID 123952275

About [2-[2-[[3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxobutan-2-yl]oxy-hydroxymethyl]phenoxy]carbonylphenyl] pyridine-3-carboxylate

[2-[2-[[3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxobutan-2-yl]oxy-hydroxymethyl]phenoxy]carbonylphenyl] pyridine-3-carboxylate (PubChem CID 123952275) has the molecular formula C57H74N4O12S2 and a molecular weight of 1071.37 g/mol. Its IUPAC name is [2-[2-[[3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxobutan-2-yl]oxy-hydroxymethyl]phenoxy]carbonylphenyl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[2-[[3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxobutan-2-yl]oxy-hydroxymethyl]phenoxy]carbonylphenyl] pyridine-3-carboxylate
• PubChem CID: 123952275
• Molecular Formula: C57H74N4O12S2
• Molecular Weight: 1071.37 g/mol
• Exact Mass: 1070.47
• IUPAC Name: [2-[2-[[3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxobutan-2-yl]oxy-hydroxymethyl]phenoxy]carbonylphenyl] pyridine-3-carboxylate
• SMILES: CCC=CCC=CCC=CCC=CC=CCCCC(=O)OCC(C)(C)C(OC(O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1cccnc1)C(=O)NCCC(=O)NCCSSCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C57H74N4O12S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33-49(63)69-42-57(5,6)50(51(64)60-36-34-48(62)59-37-39-74-75-40-38-61-55(68)73-56(2,3)4)72-54(67)45-30-24-26-32-47(45)71-53(66)44-29-23-25-31-46(44)70-52(65)43-28-27-35-58-41-43/h8-9,11-12,14-15,17-20,23-32,35,41,50,54,67H,7,10,13,16,21-22,33-34,36-40,42H2,1-6H3,(H,59,62)(H,60,64)(H,61,68)
• InChIKey: RQRIIBBKQJBPSN-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 217.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.37
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxobutan-2-yl]oxy-hydroxymethyl]phenoxy]carbonylphenyl] pyridine-3-carboxylate?

The IUPAC name of [2-[2-[[3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxobutan-2-yl]oxy-hydroxymethyl]phenoxy]carbonylphenyl] pyridine-3-carboxylate (CID 123952275) is [2-[2-[[3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxobutan-2-yl]oxy-hydroxymethyl]phenoxy]carbonylphenyl] pyridine-3-carboxylate.

What is the SMILES notation for [2-[2-[[3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxobutan-2-yl]oxy-hydroxymethyl]phenoxy]carbonylphenyl] pyridine-3-carboxylate?

The canonical SMILES for [2-[2-[[3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxobutan-2-yl]oxy-hydroxymethyl]phenoxy]carbonylphenyl] pyridine-3-carboxylate is CCC=CCC=CCC=CCC=CC=CCCCC(=O)OCC(C)(C)C(OC(O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1cccnc1)C(=O)NCCC(=O)NCCSSCCNC(=O)OC(C)(C)C.

What is the InChIKey of [2-[2-[[3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxobutan-2-yl]oxy-hydroxymethyl]phenoxy]carbonylphenyl] pyridine-3-carboxylate?

The InChIKey is RQRIIBBKQJBPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H74N4O12S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33-49(63)69-42-57(5,6)50(51(64)60-36-34-48(62)59-37-39-74-75-40-38-61-55(68)73-56(2,3)4)72-54(67)45-30-24-26-32-47(45)71-53(66)44-29-23-25-31-46(44)70-52(65)43-28-27-35-58-41-43/h8-9,11-12,14-15,17-20,23-32,35,41,50,54,67H,7,10,13,16,21-22,33-34,36-40,42H2,1-6H3,(H,59,62)(H,60,64)(H,61,68).

What are the key properties of [2-[2-[[3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxobutan-2-yl]oxy-hydroxymethyl]phenoxy]carbonylphenyl] pyridine-3-carboxylate?

[2-[2-[[3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxobutan-2-yl]oxy-hydroxymethyl]phenoxy]carbonylphenyl] pyridine-3-carboxylate has a molecular weight of 1071.37 g/mol, XLogP of 10.53, 33 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-nonadeca-5,7,10,13,16-pentaenoyloxy-1-oxobutan-2-yl]oxy-hydroxymethyl]phenoxy]carbonylphenyl] pyridine-3-carboxylate is sourced from PubChem (CID 123952275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).