9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-oxo-14-sulfanylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C48H50FN5O8S — CID 178065097

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-oxo-14-sulfanylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-oxo-14-sulfanylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 178065097) has the molecular formula C48H50FN5O8S and a molecular weight of 876.02 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-oxo-14-sulfanylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-oxo-14-sulfanylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 178065097
• Molecular Formula: C48H50FN5O8S
• Molecular Weight: 876.02 g/mol
• Exact Mass: 875.34
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-oxo-14-sulfanylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=S)Cc2c-1nc1cc(F)c(C)cc1c2CCCOCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
• InChI: InChI=1S/C48H50FN5O8S/c1-6-48(59)37-19-40-42-34(21-54(40)45(63)36(37)23-61-46(48)57)32(33-18-26(4)38(49)20-39(33)52-42)16-11-17-60-24-50-43(55)27(5)51-44(56)41(25(2)3)53-47(58)62-22-35-30-14-9-7-12-28(30)29-13-8-10-15-31(29)35/h7-10,12-15,18-20,25,27,35,41,59H,6,11,16-17,21-24H2,1-5H3,(H,50,55)(H,51,56)(H,53,58)/t27-,41-,48-/m0/s1
• InChIKey: OKROSPRLSPYEMH-UCVRNOAISA-N
• XLogP: 6.99
• TPSA: 170.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.02
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-oxo-14-sulfanylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-oxo-14-sulfanylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 178065097) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-oxo-14-sulfanylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-oxo-14-sulfanylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-oxo-14-sulfanylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=S)Cc2c-1nc1cc(F)c(C)cc1c2CCCOCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-oxo-14-sulfanylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OKROSPRLSPYEMH-UCVRNOAISA-N. The full InChI is InChI=1S/C48H50FN5O8S/c1-6-48(59)37-19-40-42-34(21-54(40)45(63)36(37)23-61-46(48)57)32(33-18-26(4)38(49)20-39(33)52-42)16-11-17-60-24-50-43(55)27(5)51-44(56)41(25(2)3)53-47(58)62-22-35-30-14-9-7-12-28(30)29-13-8-10-15-31(29)35/h7-10,12-15,18-20,25,27,35,41,59H,6,11,16-17,21-24H2,1-5H3,(H,50,55)(H,51,56)(H,53,58)/t27-,41-,48-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-oxo-14-sulfanylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-oxo-14-sulfanylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 876.02 g/mol, XLogP of 6.99, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-oxo-14-sulfanylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 178065097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).