9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[6-[(2R,3S)-4-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate

C80H90N16O10 — CID 44519207

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[6-[(2R,3S)-4-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[6-[(2R,3S)-4-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 44519207) has the molecular formula C80H90N16O10 and a molecular weight of 1435.70 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[6-[(2R,3S)-4-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[6-[(2R,3S)-4-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 44519207
• Molecular Formula: C80H90N16O10
• Molecular Weight: 1435.70 g/mol
• Exact Mass: 1434.70
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[6-[(2R,3S)-4-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1Cn1nnnc1NCc1ccccc1)[C@@H](C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](CC)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1Cn1nnnc1NCc1ccccc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C80H90N16O10/c1-7-69(91(5)79(101)105-51-67-63-39-21-17-35-59(63)60-36-18-22-40-64(60)67)73(97)83-71(75(99)93-43-27-33-57(93)49-95-77(85-87-89-95)81-47-55-29-13-11-14-30-55)53(3)103-45-25-9-10-26-46-104-54(4)72(76(100)94-44-28-34-58(94)50-96-78(86-88-90-96)82-48-56-31-15-12-16-32-56)84-74(98)70(8-2)92(6)80(102)106-52-68-65-41-23-19-37-61(65)62-38-20-24-42-66(62)68/h11-24,29-32,35-42,53-54,57-58,67-72H,7-8,27-28,33-34,43-52H2,1-6H3,(H,83,97)(H,84,98)(H,81,85,89)(H,82,86,90)/t53-,54-,57+,58+,69+,70+,71+,72+/m1/s1
• InChIKey: UQTRKVILFFASKX-ZVSUWUHWSA-N
• XLogP: 8.67
• TPSA: 287.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.70
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[6-[(2R,3S)-4-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[6-[(2R,3S)-4-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate (CID 44519207) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[6-[(2R,3S)-4-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[6-[(2R,3S)-4-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[6-[(2R,3S)-4-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate is CC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1Cn1nnnc1NCc1ccccc1)[C@@H](C)OCC#CC#CCO[C@H](C)[C@H](NC(=O)[C@H](CC)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1Cn1nnnc1NCc1ccccc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[6-[(2R,3S)-4-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is UQTRKVILFFASKX-ZVSUWUHWSA-N. The full InChI is InChI=1S/C80H90N16O10/c1-7-69(91(5)79(101)105-51-67-63-39-21-17-35-59(63)60-36-18-22-40-64(60)67)73(97)83-71(75(99)93-43-27-33-57(93)49-95-77(85-87-89-95)81-47-55-29-13-11-14-30-55)53(3)103-45-25-9-10-26-46-104-54(4)72(76(100)94-44-28-34-58(94)50-96-78(86-88-90-96)82-48-56-31-15-12-16-32-56)84-74(98)70(8-2)92(6)80(102)106-52-68-65-41-23-19-37-61(65)62-38-20-24-42-66(62)68/h11-24,29-32,35-42,53-54,57-58,67-72H,7-8,27-28,33-34,43-52H2,1-6H3,(H,83,97)(H,84,98)(H,81,85,89)(H,82,86,90)/t53-,54-,57+,58+,69+,70+,71+,72+/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[6-[(2R,3S)-4-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[6-[(2R,3S)-4-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1435.70 g/mol, XLogP of 8.67, 30 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[6-[(2R,3S)-4-[(2S)-2-[[5-(benzylamino)tetrazol-1-yl]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 44519207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).