[2-[2-[(2R)-1-[[3-[2-[2-[[2-[2-[(3S,5S)-3,5-dibutoxy-2-(butoxymethyl)piperidin-1-yl]ethoxy]acetyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate

C55H79N5O14S2 — CID 90215053

IUPAC[2-[2-[(2R)-1-[[3-[2-[2-[[2-[2-[(3S,5S)-3,5-dibutoxy-2-(butoxymethyl)piperidin-1-yl]ethoxy]acetyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate
SMILESCCCCOCC1[C@@H](OCCCC)C[C@H](OCCCC)CN1CCOCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](OC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1cccnc1)C(C)(C)CO
InChIInChI=1S/C55H79N5O14S2/c1-6-9-28-68-37-44-47(71-30-11-8-3)34-41(70-29-10-7-2)36-60(44)27-31-69-38-49(63)58-26-33-76-75-32-25-57-48(62)22-24-59-51(64)50(55(4,5)39-61)74-54(67)43-19-13-15-21-46(43)73-53(66)42-18-12-14-20-45(42)72-52(65)40-17-16-23-56-35-40/h12-21,23,35,41,44,47,50,61H,6-11,22,24-34,36-39H2,1-5H3,(H,57,62)(H,58,63)(H,59,64)/t41-,44?,47-,50-/m0/s1
InChIKeyVUEHREFMZUENRW-KURCSUHOSA-N
MW1098.39 g/mol
LogP6.46
Rot. Bonds37

About [2-[2-[(2R)-1-[[3-[2-[2-[[2-[2-[(3S,5S)-3,5-dibutoxy-2-(butoxymethyl)piperidin-1-yl]ethoxy]acetyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate

[2-[2-[(2R)-1-[[3-[2-[2-[[2-[2-[(3S,5S)-3,5-dibutoxy-2-(butoxymethyl)piperidin-1-yl]ethoxy]acetyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate (PubChem CID 90215053) has the molecular formula C55H79N5O14S2 and a molecular weight of 1098.39 g/mol. Its IUPAC name is [2-[2-[(2R)-1-[[3-[2-[2-[[2-[2-[(3S,5S)-3,5-dibutoxy-2-(butoxymethyl)piperidin-1-yl]ethoxy]acetyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-[(2R)-1-[[3-[2-[2-[[2-[2-[(3S,5S)-3,5-dibutoxy-2-(butoxymethyl)piperidin-1-yl]ethoxy]acetyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate
PubChem CID90215053
Molecular FormulaC55H79N5O14S2
Molecular Weight1098.39 g/mol
Exact Mass1097.51
IUPAC Name[2-[2-[(2R)-1-[[3-[2-[2-[[2-[2-[(3S,5S)-3,5-dibutoxy-2-(butoxymethyl)piperidin-1-yl]ethoxy]acetyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate
SMILESCCCCOCC1[C@@H](OCCCC)C[C@H](OCCCC)CN1CCOCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](OC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1cccnc1)C(C)(C)CO
InChIInChI=1S/C55H79N5O14S2/c1-6-9-28-68-37-44-47(71-30-11-8-3)34-41(70-29-10-7-2)36-60(44)27-31-69-38-49(63)58-26-33-76-75-32-25-57-48(62)22-24-59-51(64)50(55(4,5)39-61)74-54(67)43-19-13-15-21-46(43)73-53(66)42-18-12-14-20-45(42)72-52(65)40-17-16-23-56-35-40/h12-21,23,35,41,44,47,50,61H,6-11,22,24-34,36-39H2,1-5H3,(H,57,62)(H,58,63)(H,59,64)/t41-,44?,47-,50-/m0/s1
InChIKeyVUEHREFMZUENRW-KURCSUHOSA-N
XLogP6.46
TPSA239.48 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds37
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.39
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [2-[2-[(2R)-1-[[3-[2-[2-[[2-[2-[(3S,5S)-3,5-dibutoxy-2-(butoxymethyl)piperidin-1-yl]ethoxy]acetyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2R)-1-[[3-[2-[2-[[2-[2-[(3S,5S)-3,5-dibutoxy-2-(butoxymethyl)piperidin-1-yl]ethoxy]acetyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate?
The IUPAC name of [2-[2-[(2R)-1-[[3-[2-[2-[[2-[2-[(3S,5S)-3,5-dibutoxy-2-(butoxymethyl)piperidin-1-yl]ethoxy]acetyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate (CID 90215053) is [2-[2-[(2R)-1-[[3-[2-[2-[[2-[2-[(3S,5S)-3,5-dibutoxy-2-(butoxymethyl)piperidin-1-yl]ethoxy]acetyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-[2-[(2R)-1-[[3-[2-[2-[[2-[2-[(3S,5S)-3,5-dibutoxy-2-(butoxymethyl)piperidin-1-yl]ethoxy]acetyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate?
The canonical SMILES for [2-[2-[(2R)-1-[[3-[2-[2-[[2-[2-[(3S,5S)-3,5-dibutoxy-2-(butoxymethyl)piperidin-1-yl]ethoxy]acetyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate is CCCCOCC1[C@@H](OCCCC)C[C@H](OCCCC)CN1CCOCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](OC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1cccnc1)C(C)(C)CO.
What is the InChIKey of [2-[2-[(2R)-1-[[3-[2-[2-[[2-[2-[(3S,5S)-3,5-dibutoxy-2-(butoxymethyl)piperidin-1-yl]ethoxy]acetyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate?
The InChIKey is VUEHREFMZUENRW-KURCSUHOSA-N. The full InChI is InChI=1S/C55H79N5O14S2/c1-6-9-28-68-37-44-47(71-30-11-8-3)34-41(70-29-10-7-2)36-60(44)27-31-69-38-49(63)58-26-33-76-75-32-25-57-48(62)22-24-59-51(64)50(55(4,5)39-61)74-54(67)43-19-13-15-21-46(43)73-53(66)42-18-12-14-20-45(42)72-52(65)40-17-16-23-56-35-40/h12-21,23,35,41,44,47,50,61H,6-11,22,24-34,36-39H2,1-5H3,(H,57,62)(H,58,63)(H,59,64)/t41-,44?,47-,50-/m0/s1.
What are the key properties of [2-[2-[(2R)-1-[[3-[2-[2-[[2-[2-[(3S,5S)-3,5-dibutoxy-2-(butoxymethyl)piperidin-1-yl]ethoxy]acetyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate?
[2-[2-[(2R)-1-[[3-[2-[2-[[2-[2-[(3S,5S)-3,5-dibutoxy-2-(butoxymethyl)piperidin-1-yl]ethoxy]acetyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate has a molecular weight of 1098.39 g/mol, XLogP of 6.46, 37 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2R)-1-[[3-[2-[2-[[2-[2-[(3S,5S)-3,5-dibutoxy-2-(butoxymethyl)piperidin-1-yl]ethoxy]acetyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxycarbonylphenoxy]carbonylphenyl] pyridine-3-carboxylate is sourced from PubChem (CID 90215053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).