9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C48H50FN5O10 — CID 178065104

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(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-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 178065104) has the molecular formula C48H50FN5O10 and a molecular weight of 875.95 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(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-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 178065104
• Molecular Formula: C48H50FN5O10
• Molecular Weight: 875.95 g/mol
• Exact Mass: 875.35
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(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=O)Cc2c-1nc1cc(F)c(OC)cc1c2CCCOCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
• InChI: InChI=1S/C48H50FN5O10/c1-6-48(60)36-19-39-42-33(21-54(39)45(57)35(36)23-63-46(48)58)31(32-18-40(61-5)37(49)20-38(32)52-42)16-11-17-62-24-50-43(55)26(4)51-44(56)41(25(2)3)53-47(59)64-22-34-29-14-9-7-12-27(29)28-13-8-10-15-30(28)34/h7-10,12-15,18-20,25-26,34,41,60H,6,11,16-17,21-24H2,1-5H3,(H,50,55)(H,51,56)(H,53,59)/t26-,41-,48-/m0/s1
• InChIKey: HFMJZQWUDHNDRS-GPMHPNICSA-N
• XLogP: 5.32
• TPSA: 196.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.95
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(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-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 178065104) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(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-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(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-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(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=O)Cc2c-1nc1cc(F)c(OC)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-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HFMJZQWUDHNDRS-GPMHPNICSA-N. The full InChI is InChI=1S/C48H50FN5O10/c1-6-48(60)36-19-39-42-33(21-54(39)45(57)35(36)23-63-46(48)58)31(32-18-40(61-5)37(49)20-38(32)52-42)16-11-17-62-24-50-43(55)26(4)51-44(56)41(25(2)3)53-47(59)64-22-34-29-14-9-7-12-27(29)28-13-8-10-15-30(28)34/h7-10,12-15,18-20,25-26,34,41,60H,6,11,16-17,21-24H2,1-5H3,(H,50,55)(H,51,56)(H,53,59)/t26-,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-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(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-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 875.95 g/mol, XLogP of 5.32, 15 rotatable bonds, 4 hydrogen bond donors, and 12 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-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 178065104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).