9H-fluoren-9-ylmethyl 4-[[(4R)-4-benzyl-5-[[5-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate

C76H71FN6O13 — CID 159082896

About 9H-fluoren-9-ylmethyl 4-[[(4R)-4-benzyl-5-[[5-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate

9H-fluoren-9-ylmethyl 4-[[(4R)-4-benzyl-5-[[5-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate (PubChem CID 159082896) has the molecular formula C76H71FN6O13 and a molecular weight of 1295.43 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[[(4R)-4-benzyl-5-[[5-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 4-[[(4R)-4-benzyl-5-[[5-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate
• PubChem CID: 159082896
• Molecular Formula: C76H71FN6O13
• Molecular Weight: 1295.43 g/mol
• Exact Mass: 1294.51
• IUPAC Name: 9H-fluoren-9-ylmethyl 4-[[(4R)-4-benzyl-5-[[5-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CN(CCCC(=O)CNC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21)CC3
• InChI: InChI=1S/C76H71FN6O13/c1-3-76(93)61-34-65-71-57(38-83(65)73(90)60(61)42-95-74(76)91)70-63(28-27-48-43(2)62(77)35-64(81-71)69(48)70)80-67(87)39-82(75(92)96-41-59-55-25-13-9-21-51(55)52-22-10-14-26-56(52)59)31-15-18-46(84)36-79-72(89)45(32-44-16-5-4-6-17-44)33-47(85)37-78-66(86)29-30-68(88)94-40-58-53-23-11-7-19-49(53)50-20-8-12-24-54(50)58/h4-14,16-17,19-26,34-35,45,58-59,63,93H,3,15,18,27-33,36-42H2,1-2H3,(H,78,86)(H,79,89)(H,80,87)/t45-,63+,76+/m1/s1
• InChIKey: JPNIXELFMXDYEP-KOVVJUDMSA-N
• XLogP: 9.42
• TPSA: 258.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1295.43
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-[[(4R)-4-benzyl-5-[[5-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate?

The IUPAC name of 9H-fluoren-9-ylmethyl 4-[[(4R)-4-benzyl-5-[[5-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate (CID 159082896) is 9H-fluoren-9-ylmethyl 4-[[(4R)-4-benzyl-5-[[5-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[[(4R)-4-benzyl-5-[[5-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[[(4R)-4-benzyl-5-[[5-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CN(CCCC(=O)CNC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21)CC3.

What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[[(4R)-4-benzyl-5-[[5-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate?

The InChIKey is JPNIXELFMXDYEP-KOVVJUDMSA-N. The full InChI is InChI=1S/C76H71FN6O13/c1-3-76(93)61-34-65-71-57(38-83(65)73(90)60(61)42-95-74(76)91)70-63(28-27-48-43(2)62(77)35-64(81-71)69(48)70)80-67(87)39-82(75(92)96-41-59-55-25-13-9-21-51(55)52-22-10-14-26-56(52)59)31-15-18-46(84)36-79-72(89)45(32-44-16-5-4-6-17-44)33-47(85)37-78-66(86)29-30-68(88)94-40-58-53-23-11-7-19-49(53)50-20-8-12-24-54(50)58/h4-14,16-17,19-26,34-35,45,58-59,63,93H,3,15,18,27-33,36-42H2,1-2H3,(H,78,86)(H,79,89)(H,80,87)/t45-,63+,76+/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl 4-[[(4R)-4-benzyl-5-[[5-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate?

9H-fluoren-9-ylmethyl 4-[[(4R)-4-benzyl-5-[[5-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate has a molecular weight of 1295.43 g/mol, XLogP of 9.42, 24 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 4-[[(4R)-4-benzyl-5-[[5-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate is sourced from PubChem (CID 159082896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).