9H-fluoren-9-ylmethyl 2-[1-[2-amino-4-[5-(5-amino-2-methoxy-4-methylphenoxy)pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;3-methylidenepyrrolidine-1-carbaldehyde;2-(pyridin-2-yldisulfanyl)ethyl 1,3-oxazolidine-3-carboxylate

C61H73N7O12S2 — CID 145156591

IUPAC9H-fluoren-9-ylmethyl 2-[1-[2-amino-4-[5-(5-amino-2-methoxy-4-methylphenoxy)pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;3-methylidenepyrrolidine-1-carbaldehyde;2-(pyridin-2-yldisulfanyl)ethyl 1,3-oxazolidine-3-carboxylate
SMILESC=C1CC(C2OCCN2C(=O)OCC2c3ccccc3-c3ccccc32)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C)cc3OC)cc2N)C1.C=C1CCN(C=O)C1.O=C(OCCSSc1ccccn1)N1CCOC1
InChIInChI=1S/C44H50N4O8.C11H14N2O3S2.C6H9NO/c1-27-20-37(43-47(16-19-55-43)44(50)56-26-34-31-14-8-6-12-29(31)30-13-7-9-15-32(30)34)48(25-27)42(49)33-22-39(52-4)41(24-36(33)46)54-18-11-5-10-17-53-40-23-35(45)28(2)21-38(40)51-3;14-11(13-5-6-15-9-13)16-7-8-17-18-10-3-1-2-4-12-10;1-6-2-3-7(4-6)5-8/h6-9,12-15,21-24,34,37,43H,1,5,10-11,16-20,25-26,45-46H2,2-4H3;1-4H,5-9H2;5H,1-4H2
InChIKeyCHPHXYRTBUFGLS-UHFFFAOYSA-N
MW1160.43 g/mol
LogP9.84
Rot. Bonds20

About 9H-fluoren-9-ylmethyl 2-[1-[2-amino-4-[5-(5-amino-2-methoxy-4-methylphenoxy)pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;3-methylidenepyrrolidine-1-carbaldehyde;2-(pyridin-2-yldisulfanyl)ethyl 1,3-oxazolidine-3-carboxylate

9H-fluoren-9-ylmethyl 2-[1-[2-amino-4-[5-(5-amino-2-methoxy-4-methylphenoxy)pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;3-methylidenepyrrolidine-1-carbaldehyde;2-(pyridin-2-yldisulfanyl)ethyl 1,3-oxazolidine-3-carboxylate (PubChem CID 145156591) has the molecular formula C61H73N7O12S2 and a molecular weight of 1160.43 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 2-[1-[2-amino-4-[5-(5-amino-2-methoxy-4-methylphenoxy)pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;3-methylidenepyrrolidine-1-carbaldehyde;2-(pyridin-2-yldisulfanyl)ethyl 1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 2-[1-[2-amino-4-[5-(5-amino-2-methoxy-4-methylphenoxy)pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;3-methylidenepyrrolidine-1-carbaldehyde;2-(pyridin-2-yldisulfanyl)ethyl 1,3-oxazolidine-3-carboxylate
PubChem CID145156591
Molecular FormulaC61H73N7O12S2
Molecular Weight1160.43 g/mol
Exact Mass1159.48
IUPAC Name9H-fluoren-9-ylmethyl 2-[1-[2-amino-4-[5-(5-amino-2-methoxy-4-methylphenoxy)pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;3-methylidenepyrrolidine-1-carbaldehyde;2-(pyridin-2-yldisulfanyl)ethyl 1,3-oxazolidine-3-carboxylate
SMILESC=C1CC(C2OCCN2C(=O)OCC2c3ccccc3-c3ccccc32)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C)cc3OC)cc2N)C1.C=C1CCN(C=O)C1.O=C(OCCSSc1ccccn1)N1CCOC1
InChIInChI=1S/C44H50N4O8.C11H14N2O3S2.C6H9NO/c1-27-20-37(43-47(16-19-55-43)44(50)56-26-34-31-14-8-6-12-29(31)30-13-7-9-15-32(30)34)48(25-27)42(49)33-22-39(52-4)41(24-36(33)46)54-18-11-5-10-17-53-40-23-35(45)28(2)21-38(40)51-3;14-11(13-5-6-15-9-13)16-7-8-17-18-10-3-1-2-4-12-10;1-6-2-3-7(4-6)5-8/h6-9,12-15,21-24,34,37,43H,1,5,10-11,16-20,25-26,45-46H2,2-4H3;1-4H,5-9H2;5H,1-4H2
InChIKeyCHPHXYRTBUFGLS-UHFFFAOYSA-N
XLogP9.84
TPSA220.01 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.43
LogP ≤ 59.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 9H-fluoren-9-ylmethyl 2-[1-[2-amino-4-[5-(5-amino-2-methoxy-4-methylphenoxy)pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;3-methylidenepyrrolidine-1-carbaldehyde;2-(pyridin-2-yldisulfanyl)ethyl 1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 2-[1-[2-amino-4-[5-(5-amino-2-methoxy-4-methylphenoxy)pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;3-methylidenepyrrolidine-1-carbaldehyde;2-(pyridin-2-yldisulfanyl)ethyl 1,3-oxazolidine-3-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 2-[1-[2-amino-4-[5-(5-amino-2-methoxy-4-methylphenoxy)pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;3-methylidenepyrrolidine-1-carbaldehyde;2-(pyridin-2-yldisulfanyl)ethyl 1,3-oxazolidine-3-carboxylate (CID 145156591) is 9H-fluoren-9-ylmethyl 2-[1-[2-amino-4-[5-(5-amino-2-methoxy-4-methylphenoxy)pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;3-methylidenepyrrolidine-1-carbaldehyde;2-(pyridin-2-yldisulfanyl)ethyl 1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 2-[1-[2-amino-4-[5-(5-amino-2-methoxy-4-methylphenoxy)pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;3-methylidenepyrrolidine-1-carbaldehyde;2-(pyridin-2-yldisulfanyl)ethyl 1,3-oxazolidine-3-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 2-[1-[2-amino-4-[5-(5-amino-2-methoxy-4-methylphenoxy)pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;3-methylidenepyrrolidine-1-carbaldehyde;2-(pyridin-2-yldisulfanyl)ethyl 1,3-oxazolidine-3-carboxylate is C=C1CC(C2OCCN2C(=O)OCC2c3ccccc3-c3ccccc32)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C)cc3OC)cc2N)C1.C=C1CCN(C=O)C1.O=C(OCCSSc1ccccn1)N1CCOC1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 2-[1-[2-amino-4-[5-(5-amino-2-methoxy-4-methylphenoxy)pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;3-methylidenepyrrolidine-1-carbaldehyde;2-(pyridin-2-yldisulfanyl)ethyl 1,3-oxazolidine-3-carboxylate?
The InChIKey is CHPHXYRTBUFGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N4O8.C11H14N2O3S2.C6H9NO/c1-27-20-37(43-47(16-19-55-43)44(50)56-26-34-31-14-8-6-12-29(31)30-13-7-9-15-32(30)34)48(25-27)42(49)33-22-39(52-4)41(24-36(33)46)54-18-11-5-10-17-53-40-23-35(45)28(2)21-38(40)51-3;14-11(13-5-6-15-9-13)16-7-8-17-18-10-3-1-2-4-12-10;1-6-2-3-7(4-6)5-8/h6-9,12-15,21-24,34,37,43H,1,5,10-11,16-20,25-26,45-46H2,2-4H3;1-4H,5-9H2;5H,1-4H2.
What are the key properties of 9H-fluoren-9-ylmethyl 2-[1-[2-amino-4-[5-(5-amino-2-methoxy-4-methylphenoxy)pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;3-methylidenepyrrolidine-1-carbaldehyde;2-(pyridin-2-yldisulfanyl)ethyl 1,3-oxazolidine-3-carboxylate?
9H-fluoren-9-ylmethyl 2-[1-[2-amino-4-[5-(5-amino-2-methoxy-4-methylphenoxy)pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;3-methylidenepyrrolidine-1-carbaldehyde;2-(pyridin-2-yldisulfanyl)ethyl 1,3-oxazolidine-3-carboxylate has a molecular weight of 1160.43 g/mol, XLogP of 9.84, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 2-[1-[2-amino-4-[5-(5-amino-2-methoxy-4-methylphenoxy)pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;3-methylidenepyrrolidine-1-carbaldehyde;2-(pyridin-2-yldisulfanyl)ethyl 1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 145156591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).