benzyl 6-fluoro-3-[(2R)-2-[[(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate

C47H51FN4O7 — CID 165125146

About benzyl 6-fluoro-3-[(2R)-2-[[(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate

benzyl 6-fluoro-3-[(2R)-2-[[(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate (PubChem CID 165125146) has the molecular formula C47H51FN4O7 and a molecular weight of 802.94 g/mol. Its IUPAC name is benzyl 6-fluoro-3-[(2R)-2-[[(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-fluoro-3-[(2R)-2-[[(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate
• PubChem CID: 165125146
• Molecular Formula: C47H51FN4O7
• Molecular Weight: 802.94 g/mol
• Exact Mass: 802.37
• IUPAC Name: benzyl 6-fluoro-3-[(2R)-2-[[(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate
• SMILES: C=CCOC(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@@H](COc1cnc2ccc(F)cc2c1C(=O)OCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C47H51FN4O7/c1-6-24-57-47(56)52(5)41(25-32(2)3)45(54)51(4)40(27-34-18-12-8-13-19-34)44(53)50-37(26-33-16-10-7-11-17-33)31-58-42-29-49-39-23-22-36(48)28-38(39)43(42)46(55)59-30-35-20-14-9-15-21-35/h6-23,28-29,32,37,40-41H,1,24-27,30-31H2,2-5H3,(H,50,53)/t37-,40-,41+/m1/s1
• InChIKey: QKUGVIPSFOQBEV-JKOUORSESA-N
• XLogP: 7.58
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.94
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 6-fluoro-3-[(2R)-2-[[(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate?

The IUPAC name of benzyl 6-fluoro-3-[(2R)-2-[[(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate (CID 165125146) is benzyl 6-fluoro-3-[(2R)-2-[[(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate.

What is the SMILES notation for benzyl 6-fluoro-3-[(2R)-2-[[(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate?

The canonical SMILES for benzyl 6-fluoro-3-[(2R)-2-[[(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate is C=CCOC(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@@H](COc1cnc2ccc(F)cc2c1C(=O)OCc1ccccc1)Cc1ccccc1.

What is the InChIKey of benzyl 6-fluoro-3-[(2R)-2-[[(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate?

The InChIKey is QKUGVIPSFOQBEV-JKOUORSESA-N. The full InChI is InChI=1S/C47H51FN4O7/c1-6-24-57-47(56)52(5)41(25-32(2)3)45(54)51(4)40(27-34-18-12-8-13-19-34)44(53)50-37(26-33-16-10-7-11-17-33)31-58-42-29-49-39-23-22-36(48)28-38(39)43(42)46(55)59-30-35-20-14-9-15-21-35/h6-23,28-29,32,37,40-41H,1,24-27,30-31H2,2-5H3,(H,50,53)/t37-,40-,41+/m1/s1.

What are the key properties of benzyl 6-fluoro-3-[(2R)-2-[[(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate?

benzyl 6-fluoro-3-[(2R)-2-[[(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate has a molecular weight of 802.94 g/mol, XLogP of 7.58, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-fluoro-3-[(2R)-2-[[(2R)-2-[methyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropoxy]quinoline-4-carboxylate is sourced from PubChem (CID 165125146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).