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

C69H80N8O10S — CID 169040432

About 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-2-[[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-(methylamino)-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)-2-[[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-(methylamino)-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 169040432) has the molecular formula C69H80N8O10S and a molecular weight of 1213.51 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-2-[[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-(methylamino)-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)-2-[[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-(methylamino)-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: 169040432
• Molecular Formula: C69H80N8O10S
• Molecular Weight: 1213.51 g/mol
• Exact Mass: 1212.57
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-2-[[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-(methylamino)-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
• SMILES: CNC(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)CC3)[C@@H](C)OCc1ccc(CCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C69H80N8O10S/c1-41-62(88-40-72-41)47-28-26-44(27-29-47)36-71-64(81)57-35-49(78)37-76(57)67(84)63(69(3,4)5)75-60(80)21-12-7-14-43-22-24-45(25-23-43)38-86-42(2)55(32-33-59(79)70-6)73-65(82)58-34-48-16-13-15-46-30-31-56(66(83)77(58)61(46)48)74-68(85)87-39-54-52-19-10-8-17-50(52)51-18-9-11-20-53(51)54/h8-11,13,15-20,22-29,40,42,49,54-58,63,78H,7,12,14,21,30-39H2,1-6H3,(H,70,79)(H,71,81)(H,73,82)(H,74,85)(H,75,80)/t42-,49-,55+,56+,57+,58+,63-/m1/s1
• InChIKey: UWSRQRKGLWTBLC-CUFQCPIISA-N
• XLogP: 8.37
• TPSA: 237.70 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	1213.51
LogP ≤ 5	8.37
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)-2-[[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-(methylamino)-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)-2-[[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-(methylamino)-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (CID 169040432) is 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-2-[[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-(methylamino)-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)-2-[[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-(methylamino)-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)-2-[[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-(methylamino)-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is CNC(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)CC3)[C@@H](C)OCc1ccc(CCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-2-[[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-(methylamino)-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 UWSRQRKGLWTBLC-CUFQCPIISA-N. The full InChI is InChI=1S/C69H80N8O10S/c1-41-62(88-40-72-41)47-28-26-44(27-29-47)36-71-64(81)57-35-49(78)37-76(57)67(84)63(69(3,4)5)75-60(80)21-12-7-14-43-22-24-45(25-23-43)38-86-42(2)55(32-33-59(79)70-6)73-65(82)58-34-48-16-13-15-46-30-31-56(66(83)77(58)61(46)48)74-68(85)87-39-54-52-19-10-8-17-50(52)51-18-9-11-20-53(51)54/h8-11,13,15-20,22-29,40,42,49,54-58,63,78H,7,12,14,21,30-39H2,1-6H3,(H,70,79)(H,71,81)(H,73,82)(H,74,85)(H,75,80)/t42-,49-,55+,56+,57+,58+,63-/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S,11S)-2-[[(2R,3S)-2-[[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-(methylamino)-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)-2-[[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-(methylamino)-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 1213.51 g/mol, XLogP of 8.37, 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)-2-[[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-(methylamino)-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 169040432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).