9H-fluoren-9-ylmethyl N-[1-[[1-cyclohexyl-2-[2-[(1-iodosyl-2,2-diphenylethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C46H51IN4O6 — CID 176948352

IUPAC9H-fluoren-9-ylmethyl N-[1-[[1-cyclohexyl-2-[2-[(1-iodosyl-2,2-diphenylethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(I=O)C(c1ccccc1)c1ccccc1)C1CCCCC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C46H51IN4O6/c1-30(50(2)46(55)57-29-38-36-25-14-12-23-34(36)35-24-13-15-26-37(35)38)43(52)48-41(33-21-10-5-11-22-33)45(54)51-28-16-27-39(51)44(53)49-42(47-56)40(31-17-6-3-7-18-31)32-19-8-4-9-20-32/h3-4,6-9,12-15,17-20,23-26,30,33,38-42H,5,10-11,16,21-22,27-29H2,1-2H3,(H,48,52)(H,49,53)
InChIKeyVWTRYORCFNXYSM-UHFFFAOYSA-N
MW882.84 g/mol
LogP7.90
Rot. Bonds13

About 9H-fluoren-9-ylmethyl N-[1-[[1-cyclohexyl-2-[2-[(1-iodosyl-2,2-diphenylethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[1-[[1-cyclohexyl-2-[2-[(1-iodosyl-2,2-diphenylethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 176948352) has the molecular formula C46H51IN4O6 and a molecular weight of 882.84 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[1-[[1-cyclohexyl-2-[2-[(1-iodosyl-2,2-diphenylethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[1-[[1-cyclohexyl-2-[2-[(1-iodosyl-2,2-diphenylethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID176948352
Molecular FormulaC46H51IN4O6
Molecular Weight882.84 g/mol
Exact Mass882.29
IUPAC Name9H-fluoren-9-ylmethyl N-[1-[[1-cyclohexyl-2-[2-[(1-iodosyl-2,2-diphenylethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(I=O)C(c1ccccc1)c1ccccc1)C1CCCCC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C46H51IN4O6/c1-30(50(2)46(55)57-29-38-36-25-14-12-23-34(36)35-24-13-15-26-37(35)38)43(52)48-41(33-21-10-5-11-22-33)45(54)51-28-16-27-39(51)44(53)49-42(47-56)40(31-17-6-3-7-18-31)32-19-8-4-9-20-32/h3-4,6-9,12-15,17-20,23-26,30,33,38-42H,5,10-11,16,21-22,27-29H2,1-2H3,(H,48,52)(H,49,53)
InChIKeyVWTRYORCFNXYSM-UHFFFAOYSA-N
XLogP7.90
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.84
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[1-[[1-cyclohexyl-2-[2-[(1-iodosyl-2,2-diphenylethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[1-[[1-cyclohexyl-2-[2-[(1-iodosyl-2,2-diphenylethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 176948352) is 9H-fluoren-9-ylmethyl N-[1-[[1-cyclohexyl-2-[2-[(1-iodosyl-2,2-diphenylethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[1-[[1-cyclohexyl-2-[2-[(1-iodosyl-2,2-diphenylethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[1-[[1-cyclohexyl-2-[2-[(1-iodosyl-2,2-diphenylethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(I=O)C(c1ccccc1)c1ccccc1)C1CCCCC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[1-[[1-cyclohexyl-2-[2-[(1-iodosyl-2,2-diphenylethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is VWTRYORCFNXYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51IN4O6/c1-30(50(2)46(55)57-29-38-36-25-14-12-23-34(36)35-24-13-15-26-37(35)38)43(52)48-41(33-21-10-5-11-22-33)45(54)51-28-16-27-39(51)44(53)49-42(47-56)40(31-17-6-3-7-18-31)32-19-8-4-9-20-32/h3-4,6-9,12-15,17-20,23-26,30,33,38-42H,5,10-11,16,21-22,27-29H2,1-2H3,(H,48,52)(H,49,53).
What are the key properties of 9H-fluoren-9-ylmethyl N-[1-[[1-cyclohexyl-2-[2-[(1-iodosyl-2,2-diphenylethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
9H-fluoren-9-ylmethyl N-[1-[[1-cyclohexyl-2-[2-[(1-iodosyl-2,2-diphenylethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 882.84 g/mol, XLogP of 7.90, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[1-[[1-cyclohexyl-2-[2-[(1-iodosyl-2,2-diphenylethyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 176948352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).