9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[6-[[4-[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]piperidine-1-carbonyl]amino]hexylcarbamoyl]piperidin-4-yl]-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

C93H101N13O10S2 — CID 58208773

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[6-[[4-[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]piperidine-1-carbonyl]amino]hexylcarbamoyl]piperidin-4-yl]-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-[1-[6-[[4-[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]piperidine-1-carbonyl]amino]hexylcarbamoyl]piperidin-4-yl]-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 58208773) has the molecular formula C93H101N13O10S2 and a molecular weight of 1625.05 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[6-[[4-[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]piperidine-1-carbonyl]amino]hexylcarbamoyl]piperidin-4-yl]-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 Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[6-[[4-[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]piperidine-1-carbonyl]amino]hexylcarbamoyl]piperidin-4-yl]-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: 58208773
• Molecular Formula: C93H101N13O10S2
• Molecular Weight: 1625.05 g/mol
• Exact Mass: 1623.72
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[6-[[4-[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]piperidine-1-carbonyl]amino]hexylcarbamoyl]piperidin-4-yl]-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
• SMILES: C[C@@H](C(=O)C[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCN(C(=O)NCCCCCCNC(=O)N2CCC([C@H](NC(=O)[C@H](C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)C(=O)N3CCC[C@H]3c3nc4c(-c5ccccc5)nccc4s3)CC2)CC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C93H101N13O10S2/c1-58(101(3)92(113)115-56-73-68-33-17-13-29-64(68)65-30-14-18-34-69(65)73)77(107)55-72(88(109)105-49-23-37-75(105)86-99-83-78(117-86)39-47-94-80(83)61-25-9-7-10-26-61)60-41-51-103(52-42-60)90(111)96-45-21-5-6-22-46-97-91(112)104-53-43-63(44-54-104)82(89(110)106-50-24-38-76(106)87-100-84-79(118-87)40-48-95-81(84)62-27-11-8-12-28-62)98-85(108)59(2)102(4)93(114)116-57-74-70-35-19-15-31-66(70)67-32-16-20-36-71(67)74/h7-20,25-36,39-40,47-48,58-60,63,72-76,82H,5-6,21-24,37-38,41-46,49-57H2,1-4H3,(H,96,111)(H,97,112)(H,98,108)/t58-,59-,72-,75-,76-,82-/m0/s1
• InChIKey: CPTOKCDLEBUMJE-UHJMCEPNSA-N
• XLogP: 16.06
• TPSA: 262.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1625.05
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[6-[[4-[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]piperidine-1-carbonyl]amino]hexylcarbamoyl]piperidin-4-yl]-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-[1-[6-[[4-[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]piperidine-1-carbonyl]amino]hexylcarbamoyl]piperidin-4-yl]-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 58208773) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[6-[[4-[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]piperidine-1-carbonyl]amino]hexylcarbamoyl]piperidin-4-yl]-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-[1-[6-[[4-[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]piperidine-1-carbonyl]amino]hexylcarbamoyl]piperidin-4-yl]-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-[1-[6-[[4-[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]piperidine-1-carbonyl]amino]hexylcarbamoyl]piperidin-4-yl]-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)C[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCN(C(=O)NCCCCCCNC(=O)N2CCC([C@H](NC(=O)[C@H](C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)C(=O)N3CCC[C@H]3c3nc4c(-c5ccccc5)nccc4s3)CC2)CC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[6-[[4-[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]piperidine-1-carbonyl]amino]hexylcarbamoyl]piperidin-4-yl]-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 CPTOKCDLEBUMJE-UHJMCEPNSA-N. The full InChI is InChI=1S/C93H101N13O10S2/c1-58(101(3)92(113)115-56-73-68-33-17-13-29-64(68)65-30-14-18-34-69(65)73)77(107)55-72(88(109)105-49-23-37-75(105)86-99-83-78(117-86)39-47-94-80(83)61-25-9-7-10-26-61)60-41-51-103(52-42-60)90(111)96-45-21-5-6-22-46-97-91(112)104-53-43-63(44-54-104)82(89(110)106-50-24-38-76(106)87-100-84-79(118-87)40-48-95-81(84)62-27-11-8-12-28-62)98-85(108)59(2)102(4)93(114)116-57-74-70-35-19-15-31-66(70)67-32-16-20-36-71(67)74/h7-20,25-36,39-40,47-48,58-60,63,72-76,82H,5-6,21-24,37-38,41-46,49-57H2,1-4H3,(H,96,111)(H,97,112)(H,98,108)/t58-,59-,72-,75-,76-,82-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[6-[[4-[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]piperidine-1-carbonyl]amino]hexylcarbamoyl]piperidin-4-yl]-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-[1-[6-[[4-[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]piperidine-1-carbonyl]amino]hexylcarbamoyl]piperidin-4-yl]-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 1625.05 g/mol, XLogP of 16.06, 26 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[6-[[4-[(2S,5S)-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxo-1-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]hexan-2-yl]piperidine-1-carbonyl]amino]hexylcarbamoyl]piperidin-4-yl]-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 58208773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).