9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[[6-[3-[ethoxy(dimethyl)silyl]propylamino]-6-oxohexyl]-methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C39H56N4O6Si — CID 58743586

IUPAC9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[[6-[3-[ethoxy(dimethyl)silyl]propylamino]-6-oxohexyl]-methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCCO[Si](C)(C)CCCNC(=O)CCCCCN(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H56N4O6Si/c1-5-49-50(3,4)27-15-23-40-36(44)22-7-6-12-24-41(2)37(45)34-20-13-25-42(34)38(46)35-21-14-26-43(35)39(47)48-28-33-31-18-10-8-16-29(31)30-17-9-11-19-32(30)33/h8-11,16-19,33-35H,5-7,12-15,20-28H2,1-4H3,(H,40,44)/t34-,35-/m0/s1
InChIKeyPJGPUCXVJDIJRE-PXLJZGITSA-N
MW704.99 g/mol
LogP6.16
Rot. Bonds16

About 9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[[6-[3-[ethoxy(dimethyl)silyl]propylamino]-6-oxohexyl]-methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[[6-[3-[ethoxy(dimethyl)silyl]propylamino]-6-oxohexyl]-methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 58743586) has the molecular formula C39H56N4O6Si and a molecular weight of 704.99 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[[6-[3-[ethoxy(dimethyl)silyl]propylamino]-6-oxohexyl]-methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[[6-[3-[ethoxy(dimethyl)silyl]propylamino]-6-oxohexyl]-methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID58743586
Molecular FormulaC39H56N4O6Si
Molecular Weight704.99 g/mol
Exact Mass704.40
IUPAC Name9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[[6-[3-[ethoxy(dimethyl)silyl]propylamino]-6-oxohexyl]-methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCCO[Si](C)(C)CCCNC(=O)CCCCCN(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H56N4O6Si/c1-5-49-50(3,4)27-15-23-40-36(44)22-7-6-12-24-41(2)37(45)34-20-13-25-42(34)38(46)35-21-14-26-43(35)39(47)48-28-33-31-18-10-8-16-29(31)30-17-9-11-19-32(30)33/h8-11,16-19,33-35H,5-7,12-15,20-28H2,1-4H3,(H,40,44)/t34-,35-/m0/s1
InChIKeyPJGPUCXVJDIJRE-PXLJZGITSA-N
XLogP6.16
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.99
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[[6-[3-[ethoxy(dimethyl)silyl]propylamino]-6-oxohexyl]-methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[[6-[3-[ethoxy(dimethyl)silyl]propylamino]-6-oxohexyl]-methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 58743586) is 9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[[6-[3-[ethoxy(dimethyl)silyl]propylamino]-6-oxohexyl]-methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[[6-[3-[ethoxy(dimethyl)silyl]propylamino]-6-oxohexyl]-methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[[6-[3-[ethoxy(dimethyl)silyl]propylamino]-6-oxohexyl]-methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is CCO[Si](C)(C)CCCNC(=O)CCCCCN(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[[6-[3-[ethoxy(dimethyl)silyl]propylamino]-6-oxohexyl]-methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is PJGPUCXVJDIJRE-PXLJZGITSA-N. The full InChI is InChI=1S/C39H56N4O6Si/c1-5-49-50(3,4)27-15-23-40-36(44)22-7-6-12-24-41(2)37(45)34-20-13-25-42(34)38(46)35-21-14-26-43(35)39(47)48-28-33-31-18-10-8-16-29(31)30-17-9-11-19-32(30)33/h8-11,16-19,33-35H,5-7,12-15,20-28H2,1-4H3,(H,40,44)/t34-,35-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[[6-[3-[ethoxy(dimethyl)silyl]propylamino]-6-oxohexyl]-methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[[6-[3-[ethoxy(dimethyl)silyl]propylamino]-6-oxohexyl]-methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 704.99 g/mol, XLogP of 6.16, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[[6-[3-[ethoxy(dimethyl)silyl]propylamino]-6-oxohexyl]-methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58743586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).