9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[4-[[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]butylcarbamoyl]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

C91H97N13O10S2 — CID 58208776

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[4-[[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]butylcarbamoyl]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-[4-[[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]butylcarbamoyl]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 58208776) has the molecular formula C91H97N13O10S2 and a molecular weight of 1596.99 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[4-[[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]butylcarbamoyl]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-[4-[[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]butylcarbamoyl]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: 58208776
• Molecular Formula: C91H97N13O10S2
• Molecular Weight: 1596.99 g/mol
• Exact Mass: 1595.69
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[4-[[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]butylcarbamoyl]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)NCCCCNC(=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/C91H97N13O10S2/c1-56(99(3)90(111)113-54-71-66-31-15-11-27-62(66)63-28-12-16-32-67(63)71)75(105)53-70(86(107)103-47-21-35-73(103)84-97-81-76(115-84)37-45-92-78(81)59-23-7-5-8-24-59)58-39-49-101(50-40-58)88(109)94-43-19-20-44-95-89(110)102-51-41-61(42-52-102)80(87(108)104-48-22-36-74(104)85-98-82-77(116-85)38-46-93-79(82)60-25-9-6-10-26-60)96-83(106)57(2)100(4)91(112)114-55-72-68-33-17-13-29-64(68)65-30-14-18-34-69(65)72/h5-18,23-34,37-38,45-46,56-58,61,70-74,80H,19-22,35-36,39-44,47-55H2,1-4H3,(H,94,109)(H,95,110)(H,96,106)/t56-,57-,70-,73-,74-,80-/m0/s1
• InChIKey: XCOOYCQFMKXIKA-VPZDQBACSA-N
• XLogP: 15.28
• TPSA: 262.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1596.99
LogP ≤ 5	15.28
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-[4-[[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]butylcarbamoyl]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-[4-[[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]butylcarbamoyl]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 58208776) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[4-[[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]butylcarbamoyl]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-[4-[[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]butylcarbamoyl]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-[4-[[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]butylcarbamoyl]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)NCCCCNC(=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-[4-[[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]butylcarbamoyl]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 XCOOYCQFMKXIKA-VPZDQBACSA-N. The full InChI is InChI=1S/C91H97N13O10S2/c1-56(99(3)90(111)113-54-71-66-31-15-11-27-62(66)63-28-12-16-32-67(63)71)75(105)53-70(86(107)103-47-21-35-73(103)84-97-81-76(115-84)37-45-92-78(81)59-23-7-5-8-24-59)58-39-49-101(50-40-58)88(109)94-43-19-20-44-95-89(110)102-51-41-61(42-52-102)80(87(108)104-48-22-36-74(104)85-98-82-77(116-85)38-46-93-79(82)60-25-9-6-10-26-60)96-83(106)57(2)100(4)91(112)114-55-72-68-33-17-13-29-64(68)65-30-14-18-34-69(65)72/h5-18,23-34,37-38,45-46,56-58,61,70-74,80H,19-22,35-36,39-44,47-55H2,1-4H3,(H,94,109)(H,95,110)(H,96,106)/t56-,57-,70-,73-,74-,80-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-1-[1-[4-[[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]butylcarbamoyl]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-[4-[[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]butylcarbamoyl]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 1596.99 g/mol, XLogP of 15.28, 24 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-[4-[[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]butylcarbamoyl]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 58208776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).