9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[6-[4-[[(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]-4-oxobutyl]naphthalen-2-yl]methoxy]-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate

C71H78N8O10S — CID 166012918

About 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[6-[4-[[(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]-4-oxobutyl]naphthalen-2-yl]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-[[6-[4-[[(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]-4-oxobutyl]naphthalen-2-yl]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 166012918) has the molecular formula C71H78N8O10S and a molecular weight of 1235.52 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[6-[4-[[(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]-4-oxobutyl]naphthalen-2-yl]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-[[6-[4-[[(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]-4-oxobutyl]naphthalen-2-yl]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: 166012918
• Molecular Formula: C71H78N8O10S
• Molecular Weight: 1235.52 g/mol
• Exact Mass: 1234.56
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[6-[4-[[(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]-4-oxobutyl]naphthalen-2-yl]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)CCCc2ccc3cc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]4Cc5cccc6c5N4C(=O)[C@@H](NC(=O)OCC4c5ccccc5-c5ccccc54)CC6)ccc3c2)C(C)(C)C)cc1
• InChI: InChI=1S/C71H78N8O10S/c1-41-64(90-40-74-41)47-24-21-44(22-25-47)36-73-66(83)59-35-51(80)37-78(59)69(86)65(71(3,4)5)77-62(82)19-10-12-43-20-26-49-33-45(23-27-48(49)32-43)38-88-42(2)57(30-31-61(72)81)75-67(84)60-34-50-14-11-13-46-28-29-58(68(85)79(60)63(46)50)76-70(87)89-39-56-54-17-8-6-15-52(54)53-16-7-9-18-55(53)56/h6-9,11,13-18,20-27,32-33,40,42,51,56-60,65,80H,10,12,19,28-31,34-39H2,1-5H3,(H2,72,81)(H,73,83)(H,75,84)(H,76,87)(H,77,82)/t42-,51-,57+,58+,59+,60+,65-/m1/s1
• InChIKey: ZJIAMYHPQVHARH-VQCZRFTCSA-N
• XLogP: 8.87
• TPSA: 251.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1235.52
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[6-[4-[[(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]-4-oxobutyl]naphthalen-2-yl]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-[[6-[4-[[(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]-4-oxobutyl]naphthalen-2-yl]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 166012918) is 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[6-[4-[[(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]-4-oxobutyl]naphthalen-2-yl]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-[[6-[4-[[(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]-4-oxobutyl]naphthalen-2-yl]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-[[6-[4-[[(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]-4-oxobutyl]naphthalen-2-yl]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)CCCc2ccc3cc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]4Cc5cccc6c5N4C(=O)[C@@H](NC(=O)OCC4c5ccccc5-c5ccccc54)CC6)ccc3c2)C(C)(C)C)cc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[6-[4-[[(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]-4-oxobutyl]naphthalen-2-yl]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 ZJIAMYHPQVHARH-VQCZRFTCSA-N. The full InChI is InChI=1S/C71H78N8O10S/c1-41-64(90-40-74-41)47-24-21-44(22-25-47)36-73-66(83)59-35-51(80)37-78(59)69(86)65(71(3,4)5)77-62(82)19-10-12-43-20-26-49-33-45(23-27-48(49)32-43)38-88-42(2)57(30-31-61(72)81)75-67(84)60-34-50-14-11-13-46-28-29-58(68(85)79(60)63(46)50)76-70(87)89-39-56-54-17-8-6-15-52(54)53-16-7-9-18-55(53)56/h6-9,11,13-18,20-27,32-33,40,42,51,56-60,65,80H,10,12,19,28-31,34-39H2,1-5H3,(H2,72,81)(H,73,83)(H,75,84)(H,76,87)(H,77,82)/t42-,51-,57+,58+,59+,60+,65-/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[6-[4-[[(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]-4-oxobutyl]naphthalen-2-yl]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-[[6-[4-[[(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]-4-oxobutyl]naphthalen-2-yl]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 1235.52 g/mol, XLogP of 8.87, 22 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-[[6-[4-[[(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]-4-oxobutyl]naphthalen-2-yl]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 166012918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).