9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[2-fluoro-4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate

C68H77FN8O10S — CID 166013216

About 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[2-fluoro-4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[2-fluoro-4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (PubChem CID 166013216) has the molecular formula C68H77FN8O10S and a molecular weight of 1217.47 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[2-fluoro-4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[2-fluoro-4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
• PubChem CID: 166013216
• Molecular Formula: C68H77FN8O10S
• Molecular Weight: 1217.47 g/mol
• Exact Mass: 1216.55
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[2-fluoro-4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CC5)c(F)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C68H77FN8O10S/c1-39-61(88-38-72-39)44-24-22-42(23-25-44)34-71-63(81)56-33-47(78)35-76(56)66(84)62(68(3,4)5)75-59(80)20-11-6-13-41-21-26-46(53(69)31-41)36-86-40(2)54(29-30-58(70)79)73-64(82)57-32-45-15-12-14-43-27-28-55(65(83)77(57)60(43)45)74-67(85)87-37-52-50-18-9-7-16-48(50)49-17-8-10-19-51(49)52/h7-10,12,14-19,21-26,31,38,40,47,52,54-57,62,78H,6,11,13,20,27-30,32-37H2,1-5H3,(H2,70,79)(H,71,81)(H,73,82)(H,74,85)(H,75,80)/t40-,47-,54+,55+,56+,57+,62-/m1/s1
• InChIKey: IKTSPFIOBPLACH-DKAFWTIJSA-N
• XLogP: 8.25
• TPSA: 251.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1217.47
LogP ≤ 5	8.25
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,11S)-2-[[(2R,3S)-6-amino-2-[[2-fluoro-4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[2-fluoro-4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (CID 166013216) is 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[2-fluoro-4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[2-fluoro-4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[2-fluoro-4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)CC5)c(F)c2)C(C)(C)C)cc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[2-fluoro-4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

The InChIKey is IKTSPFIOBPLACH-DKAFWTIJSA-N. The full InChI is InChI=1S/C68H77FN8O10S/c1-39-61(88-38-72-39)44-24-22-42(23-25-44)34-71-63(81)56-33-47(78)35-76(56)66(84)62(68(3,4)5)75-59(80)20-11-6-13-41-21-26-46(53(69)31-41)36-86-40(2)54(29-30-58(70)79)73-64(82)57-32-45-15-12-14-43-27-28-55(65(83)77(57)60(43)45)74-67(85)87-37-52-50-18-9-7-16-48(50)49-17-8-10-19-51(49)52/h7-10,12,14-19,21-26,31,38,40,47,52,54-57,62,78H,6,11,13,20,27-30,32-37H2,1-5H3,(H2,70,79)(H,71,81)(H,73,82)(H,74,85)(H,75,80)/t40-,47-,54+,55+,56+,57+,62-/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[2-fluoro-4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[2-fluoro-4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate has a molecular weight of 1217.47 g/mol, XLogP of 8.25, 23 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,11S)-2-[[(2R,3S)-6-amino-2-[[2-fluoro-4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is sourced from PubChem (CID 166013216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).