9H-fluoren-9-ylmethyl N-[(2R)-3-[[4-(3-fluoro-2,2,4,4-tetramethylpentan-3-yl)benzoyl]amino]-1-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]carbamate

C54H60FN7O7 — CID 172528196

About 9H-fluoren-9-ylmethyl N-[(2R)-3-[[4-(3-fluoro-2,2,4,4-tetramethylpentan-3-yl)benzoyl]amino]-1-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2R)-3-[[4-(3-fluoro-2,2,4,4-tetramethylpentan-3-yl)benzoyl]amino]-1-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 172528196) has the molecular formula C54H60FN7O7 and a molecular weight of 938.11 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2R)-3-[[4-(3-fluoro-2,2,4,4-tetramethylpentan-3-yl)benzoyl]amino]-1-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2R)-3-[[4-(3-fluoro-2,2,4,4-tetramethylpentan-3-yl)benzoyl]amino]-1-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 172528196
• Molecular Formula: C54H60FN7O7
• Molecular Weight: 938.11 g/mol
• Exact Mass: 937.45
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2R)-3-[[4-(3-fluoro-2,2,4,4-tetramethylpentan-3-yl)benzoyl]amino]-1-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]carbamate
• SMILES: [C-]#[N+]C1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCNC(=O)[C@@H](CNC(=O)c3ccc(C(F)(C(C)(C)C)C(C)(C)C)cc3)NC(=O)OCC3c4ccccc4-c4ccccc43)cc12
• InChI: InChI=1S/C54H60FN7O7/c1-52(2,3)54(55,53(4,5)6)35-21-19-34(20-22-35)48(64)59-31-45(61-51(67)69-33-43-39-16-10-8-14-37(39)38-15-9-11-17-40(38)43)50(66)58-26-13-29-68-36-23-24-44-42(30-36)41(25-27-57-44)49(65)60-32-47(63)62-28-12-18-46(62)56-7/h8-11,14-17,19-25,27,30,43,45-46H,12-13,18,26,28-29,31-33H2,1-6H3,(H,58,66)(H,59,64)(H,60,65)(H,61,67)/t45-,46?/m1/s1
• InChIKey: YSVYYCKKANWRKU-ODYCNIDGSA-N
• XLogP: 8.31
• TPSA: 172.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.11
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-3-[[4-(3-fluoro-2,2,4,4-tetramethylpentan-3-yl)benzoyl]amino]-1-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-3-[[4-(3-fluoro-2,2,4,4-tetramethylpentan-3-yl)benzoyl]amino]-1-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]carbamate (CID 172528196) is 9H-fluoren-9-ylmethyl N-[(2R)-3-[[4-(3-fluoro-2,2,4,4-tetramethylpentan-3-yl)benzoyl]amino]-1-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2R)-3-[[4-(3-fluoro-2,2,4,4-tetramethylpentan-3-yl)benzoyl]amino]-1-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2R)-3-[[4-(3-fluoro-2,2,4,4-tetramethylpentan-3-yl)benzoyl]amino]-1-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]carbamate is [C-]#[N+]C1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCNC(=O)[C@@H](CNC(=O)c3ccc(C(F)(C(C)(C)C)C(C)(C)C)cc3)NC(=O)OCC3c4ccccc4-c4ccccc43)cc12.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2R)-3-[[4-(3-fluoro-2,2,4,4-tetramethylpentan-3-yl)benzoyl]amino]-1-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is YSVYYCKKANWRKU-ODYCNIDGSA-N. The full InChI is InChI=1S/C54H60FN7O7/c1-52(2,3)54(55,53(4,5)6)35-21-19-34(20-22-35)48(64)59-31-45(61-51(67)69-33-43-39-16-10-8-14-37(39)38-15-9-11-17-40(38)43)50(66)58-26-13-29-68-36-23-24-44-42(30-36)41(25-27-57-44)49(65)60-32-47(63)62-28-12-18-46(62)56-7/h8-11,14-17,19-25,27,30,43,45-46H,12-13,18,26,28-29,31-33H2,1-6H3,(H,58,66)(H,59,64)(H,60,65)(H,61,67)/t45-,46?/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2R)-3-[[4-(3-fluoro-2,2,4,4-tetramethylpentan-3-yl)benzoyl]amino]-1-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2R)-3-[[4-(3-fluoro-2,2,4,4-tetramethylpentan-3-yl)benzoyl]amino]-1-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 938.11 g/mol, XLogP of 8.31, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2R)-3-[[4-(3-fluoro-2,2,4,4-tetramethylpentan-3-yl)benzoyl]amino]-1-[3-[4-[[2-(2-isocyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 172528196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).