2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate

C47H60N6O10S2 — CID 158554784

IUPAC2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESC=C1CC(C2CCCO2)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C(=O)N4CC(=C)C[C@H]4C4OCCN4C(=O)OCC(C)SSc4ccccn4)cc3OC)cc2N)C1
InChIInChI=1S/C47H60N6O10S2/c1-29-20-36(38-12-11-18-59-38)52(26-29)44(54)32-22-39(57-4)41(24-34(32)48)60-16-9-6-10-17-61-42-25-35(49)33(23-40(42)58-5)45(55)53-27-30(2)21-37(53)46-51(15-19-62-46)47(56)63-28-31(3)64-65-43-13-7-8-14-50-43/h7-8,13-14,22-25,31,36-38,46H,1-2,6,9-12,15-21,26-28,48-49H2,3-5H3/t31?,36?,37-,38?,46?/m0/s1
InChIKeySQEJEJRWXUSWQP-UBDMDFRGSA-N
MW933.16 g/mol
LogP7.24
Rot. Bonds19

About 2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate

2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 158554784) has the molecular formula C47H60N6O10S2 and a molecular weight of 933.16 g/mol. Its IUPAC name is 2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
PubChem CID158554784
Molecular FormulaC47H60N6O10S2
Molecular Weight933.16 g/mol
Exact Mass932.38
IUPAC Name2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESC=C1CC(C2CCCO2)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C(=O)N4CC(=C)C[C@H]4C4OCCN4C(=O)OCC(C)SSc4ccccn4)cc3OC)cc2N)C1
InChIInChI=1S/C47H60N6O10S2/c1-29-20-36(38-12-11-18-59-38)52(26-29)44(54)32-22-39(57-4)41(24-34(32)48)60-16-9-6-10-17-61-42-25-35(49)33(23-40(42)58-5)45(55)53-27-30(2)21-37(53)46-51(15-19-62-46)47(56)63-28-31(3)64-65-43-13-7-8-14-50-43/h7-8,13-14,22-25,31,36-38,46H,1-2,6,9-12,15-21,26-28,48-49H2,3-5H3/t31?,36?,37-,38?,46?/m0/s1
InChIKeySQEJEJRWXUSWQP-UBDMDFRGSA-N
XLogP7.24
TPSA190.47 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.16
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of 2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate (CID 158554784) is 2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for 2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for 2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate is C=C1CC(C2CCCO2)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C(=O)N4CC(=C)C[C@H]4C4OCCN4C(=O)OCC(C)SSc4ccccn4)cc3OC)cc2N)C1.
What is the InChIKey of 2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is SQEJEJRWXUSWQP-UBDMDFRGSA-N. The full InChI is InChI=1S/C47H60N6O10S2/c1-29-20-36(38-12-11-18-59-38)52(26-29)44(54)32-22-39(57-4)41(24-34(32)48)60-16-9-6-10-17-61-42-25-35(49)33(23-40(42)58-5)45(55)53-27-30(2)21-37(53)46-51(15-19-62-46)47(56)63-28-31(3)64-65-43-13-7-8-14-50-43/h7-8,13-14,22-25,31,36-38,46H,1-2,6,9-12,15-21,26-28,48-49H2,3-5H3/t31?,36?,37-,38?,46?/m0/s1.
What are the key properties of 2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?
2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 933.16 g/mol, XLogP of 7.24, 19 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-2-yldisulfanyl)propyl 2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[4-methylidene-2-(oxolan-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 158554784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).