9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[6-[[4-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]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

C92H100N14O10S2 — CID 88968122

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[6-[[4-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]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-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]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 88968122) has the molecular formula C92H100N14O10S2 and a molecular weight of 1626.03 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[6-[[4-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]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-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]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: 88968122
• Molecular Formula: C92H100N14O10S2
• Molecular Weight: 1626.03 g/mol
• Exact Mass: 1624.72
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[6-[[4-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]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)N[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/C92H100N14O10S2/c1-57(101(3)91(113)115-55-71-67-33-17-13-29-63(67)64-30-14-18-34-68(64)71)83(107)97-79(87(109)105-49-23-37-73(105)85-99-81-75(117-85)39-47-93-77(81)59-25-9-7-10-26-59)61-41-51-103(52-42-61)89(111)95-45-21-5-6-22-46-96-90(112)104-53-43-62(44-54-104)80(88(110)106-50-24-38-74(106)86-100-82-76(118-86)40-48-94-78(82)60-27-11-8-12-28-60)98-84(108)58(2)102(4)92(114)116-56-72-69-35-19-15-31-65(69)66-32-16-20-36-70(66)72/h7-20,25-36,39-40,47-48,57-58,61-62,71-74,79-80H,5-6,21-24,37-38,41-46,49-56H2,1-4H3,(H,95,111)(H,96,112)(H,97,107)(H,98,108)/t57-,58-,73-,74-,79-,80-/m0/s1
• InChIKey: IXMWCXBEFXECMO-LOXAOJTASA-N
• XLogP: 14.97
• TPSA: 274.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1626.03
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	4
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-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]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-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]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 88968122) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[6-[[4-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]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-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]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-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]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)N[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-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]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 IXMWCXBEFXECMO-LOXAOJTASA-N. The full InChI is InChI=1S/C92H100N14O10S2/c1-57(101(3)91(113)115-55-71-67-33-17-13-29-63(67)64-30-14-18-34-68(64)71)83(107)97-79(87(109)105-49-23-37-73(105)85-99-81-75(117-85)39-47-93-77(81)59-25-9-7-10-26-59)61-41-51-103(52-42-61)89(111)95-45-21-5-6-22-46-96-90(112)104-53-43-62(44-54-104)80(88(110)106-50-24-38-74(106)86-100-82-76(118-86)40-48-94-78(82)60-27-11-8-12-28-60)98-84(108)58(2)102(4)92(114)116-56-72-69-35-19-15-31-65(69)66-32-16-20-36-70(66)72/h7-20,25-36,39-40,47-48,57-58,61-62,71-74,79-80H,5-6,21-24,37-38,41-46,49-56H2,1-4H3,(H,95,111)(H,96,112)(H,97,107)(H,98,108)/t57-,58-,73-,74-,79-,80-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[6-[[4-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]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-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]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 1626.03 g/mol, XLogP of 14.97, 25 rotatable bonds, 4 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-[(1S)-1-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]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 88968122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).