9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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-7-yl]oxymethyl]-3,5-difluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C55H55F2N7O10 — CID 169013480

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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-7-yl]oxymethyl]-3,5-difluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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-7-yl]oxymethyl]-3,5-difluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 169013480) has the molecular formula C55H55F2N7O10 and a molecular weight of 1012.08 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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-7-yl]oxymethyl]-3,5-difluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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-7-yl]oxymethyl]-3,5-difluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 169013480
• Molecular Formula: C55H55F2N7O10
• Molecular Weight: 1012.08 g/mol
• Exact Mass: 1011.40
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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-7-yl]oxymethyl]-3,5-difluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCc1c2c(nc3ccc(OCc4c(F)cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC5c6ccccc6-c6ccccc65)C(C)C)cc4F)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C55H55F2N7O10/c1-5-31-36-22-30(17-18-44(36)61-48-37(31)24-64-46(48)23-41-39(51(64)67)26-73-52(68)55(41,71)6-2)72-27-40-42(56)20-29(21-43(40)57)60-49(65)45(16-11-19-59-53(58)69)62-50(66)47(28(3)4)63-54(70)74-25-38-34-14-9-7-12-32(34)33-13-8-10-15-35(33)38/h7-10,12-15,17-18,20-23,28,38,45,47,71H,5-6,11,16,19,24-27H2,1-4H3,(H,60,65)(H,62,66)(H,63,70)(H3,58,59,69)/t45-,47-,55-/m0/s1
• InChIKey: RBLCVANINFORKI-XXUAJVKYSA-N
• XLogP: 6.93
• TPSA: 242.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1012.08
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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-7-yl]oxymethyl]-3,5-difluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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-7-yl]oxymethyl]-3,5-difluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 169013480) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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-7-yl]oxymethyl]-3,5-difluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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-7-yl]oxymethyl]-3,5-difluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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-7-yl]oxymethyl]-3,5-difluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCc1c2c(nc3ccc(OCc4c(F)cc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC5c6ccccc6-c6ccccc65)C(C)C)cc4F)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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-7-yl]oxymethyl]-3,5-difluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RBLCVANINFORKI-XXUAJVKYSA-N. The full InChI is InChI=1S/C55H55F2N7O10/c1-5-31-36-22-30(17-18-44(36)61-48-37(31)24-64-46(48)23-41-39(51(64)67)26-73-52(68)55(41,71)6-2)72-27-40-42(56)20-29(21-43(40)57)60-49(65)45(16-11-19-59-53(58)69)62-50(66)47(28(3)4)63-54(70)74-25-38-34-14-9-7-12-32(34)33-13-8-10-15-35(33)38/h7-10,12-15,17-18,20-23,28,38,45,47,71H,5-6,11,16,19,24-27H2,1-4H3,(H,60,65)(H,62,66)(H,63,70)(H3,58,59,69)/t45-,47-,55-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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-7-yl]oxymethyl]-3,5-difluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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-7-yl]oxymethyl]-3,5-difluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1012.08 g/mol, XLogP of 6.93, 17 rotatable bonds, 6 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)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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-7-yl]oxymethyl]-3,5-difluoroanilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 169013480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).