9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C43H45N5O4S — CID 58208744

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCCCC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C43H45N5O4S/c1-27(47(2)43(51)52-26-34-32-20-11-9-18-30(32)31-19-10-12-21-33(31)34)40(49)45-38(29-16-7-4-8-17-29)42(50)48-25-13-22-35(48)41-46-39-36(53-41)23-24-44-37(39)28-14-5-3-6-15-28/h3,5-6,9-12,14-15,18-21,23-24,27,29,34-35,38H,4,7-8,13,16-17,22,25-26H2,1-2H3,(H,45,49)/t27-,35-,38-/m0/s1
InChIKeyGHGOCSXIAPUWID-BQDRSQBRSA-N
MW727.93 g/mol
LogP8.36
Rot. Bonds9

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 58208744) has the molecular formula C43H45N5O4S and a molecular weight of 727.93 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID58208744
Molecular FormulaC43H45N5O4S
Molecular Weight727.93 g/mol
Exact Mass727.32
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCCCC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C43H45N5O4S/c1-27(47(2)43(51)52-26-34-32-20-11-9-18-30(32)31-19-10-12-21-33(31)34)40(49)45-38(29-16-7-4-8-17-29)42(50)48-25-13-22-35(48)41-46-39-36(53-41)23-24-44-37(39)28-14-5-3-6-15-28/h3,5-6,9-12,14-15,18-21,23-24,27,29,34-35,38H,4,7-8,13,16-17,22,25-26H2,1-2H3,(H,45,49)/t27-,35-,38-/m0/s1
InChIKeyGHGOCSXIAPUWID-BQDRSQBRSA-N
XLogP8.36
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.93
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 58208744) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCCCC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is GHGOCSXIAPUWID-BQDRSQBRSA-N. The full InChI is InChI=1S/C43H45N5O4S/c1-27(47(2)43(51)52-26-34-32-20-11-9-18-30(32)31-19-10-12-21-33(31)34)40(49)45-38(29-16-7-4-8-17-29)42(50)48-25-13-22-35(48)41-46-39-36(53-41)23-24-44-37(39)28-14-5-3-6-15-28/h3,5-6,9-12,14-15,18-21,23-24,27,29,34-35,38H,4,7-8,13,16-17,22,25-26H2,1-2H3,(H,45,49)/t27-,35-,38-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 727.93 g/mol, XLogP of 8.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58208744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).