9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]-1-piperidin-4-ylethyl]amino]propan-2-yl]carbamate

C42H44N6O4S — CID 71052814

IUPAC9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]-1-piperidin-4-ylethyl]amino]propan-2-yl]carbamate
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCNCC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C42H44N6O4S/c1-26(47(2)42(51)52-25-33-31-15-8-6-13-29(31)30-14-7-9-16-32(30)33)39(49)45-37(28-18-21-43-22-19-28)41(50)48-24-10-17-34(48)40-46-38-35(53-40)20-23-44-36(38)27-11-4-3-5-12-27/h3-9,11-16,20,23,26,28,33-34,37,43H,10,17-19,21-22,24-25H2,1-2H3,(H,45,49)/t26-,34-,37-/m0/s1
InChIKeyGLHDFTNQBSIPRL-HNAMPBBYSA-N
MW728.92 g/mol
LogP6.78
Rot. Bonds9

About 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]-1-piperidin-4-ylethyl]amino]propan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]-1-piperidin-4-ylethyl]amino]propan-2-yl]carbamate (PubChem CID 71052814) has the molecular formula C42H44N6O4S and a molecular weight of 728.92 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]-1-piperidin-4-ylethyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]-1-piperidin-4-ylethyl]amino]propan-2-yl]carbamate
PubChem CID71052814
Molecular FormulaC42H44N6O4S
Molecular Weight728.92 g/mol
Exact Mass728.31
IUPAC Name9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]-1-piperidin-4-ylethyl]amino]propan-2-yl]carbamate
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCNCC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C42H44N6O4S/c1-26(47(2)42(51)52-25-33-31-15-8-6-13-29(31)30-14-7-9-16-32(30)33)39(49)45-37(28-18-21-43-22-19-28)41(50)48-24-10-17-34(48)40-46-38-35(53-40)20-23-44-36(38)27-11-4-3-5-12-27/h3-9,11-16,20,23,26,28,33-34,37,43H,10,17-19,21-22,24-25H2,1-2H3,(H,45,49)/t26-,34-,37-/m0/s1
InChIKeyGLHDFTNQBSIPRL-HNAMPBBYSA-N
XLogP6.78
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.92
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]-1-piperidin-4-ylethyl]amino]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]-1-piperidin-4-ylethyl]amino]propan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]-1-piperidin-4-ylethyl]amino]propan-2-yl]carbamate (CID 71052814) is 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]-1-piperidin-4-ylethyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]-1-piperidin-4-ylethyl]amino]propan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]-1-piperidin-4-ylethyl]amino]propan-2-yl]carbamate is C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCNCC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]-1-piperidin-4-ylethyl]amino]propan-2-yl]carbamate?
The InChIKey is GLHDFTNQBSIPRL-HNAMPBBYSA-N. The full InChI is InChI=1S/C42H44N6O4S/c1-26(47(2)42(51)52-25-33-31-15-8-6-13-29(31)30-14-7-9-16-32(30)33)39(49)45-37(28-18-21-43-22-19-28)41(50)48-24-10-17-34(48)40-46-38-35(53-40)20-23-44-36(38)27-11-4-3-5-12-27/h3-9,11-16,20,23,26,28,33-34,37,43H,10,17-19,21-22,24-25H2,1-2H3,(H,45,49)/t26-,34-,37-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]-1-piperidin-4-ylethyl]amino]propan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]-1-piperidin-4-ylethyl]amino]propan-2-yl]carbamate has a molecular weight of 728.92 g/mol, XLogP of 6.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]-1-piperidin-4-ylethyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 71052814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).