(2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-4,4-difluorobutanoic acid

C42H53F2N5O8 — CID 15959341

About (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-4,4-difluorobutanoic acid

(2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-4,4-difluorobutanoic acid (PubChem CID 15959341) has the molecular formula C42H53F2N5O8 and a molecular weight of 793.91 g/mol. Its IUPAC name is (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-4,4-difluorobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-4,4-difluorobutanoic acid
• PubChem CID: 15959341
• Molecular Formula: C42H53F2N5O8
• Molecular Weight: 793.91 g/mol
• Exact Mass: 793.39
• IUPAC Name: (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-4,4-difluorobutanoic acid
• SMILES: CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)O)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C42H53F2N5O8/c1-42(2,3)36(40(53)48-35(39(52)45-4)24-14-10-7-11-15-24)49-38(51)29-19-26(18-28(29)37(50)47-32(41(54)55)22-34(43)44)57-33-21-30(23-12-8-6-9-13-23)46-31-20-25(56-5)16-17-27(31)33/h6,8-9,12-13,16-17,20-21,24,26,28-29,32,34-36H,7,10-11,14-15,18-19,22H2,1-5H3,(H,45,52)(H,47,50)(H,48,53)(H,49,51)(H,54,55)/t26-,28-,29-,32+,35+,36-/m1/s1
• InChIKey: VCKHQIPCEJTTDD-WEFDZBRISA-N
• XLogP: 5.25
• TPSA: 185.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.91
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-4,4-difluorobutanoic acid?

The IUPAC name of (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-4,4-difluorobutanoic acid (CID 15959341) is (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-4,4-difluorobutanoic acid.

What is the SMILES notation for (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-4,4-difluorobutanoic acid?

The canonical SMILES for (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-4,4-difluorobutanoic acid is CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)O)C(C)(C)C)C1CCCCC1.

What is the InChIKey of (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-4,4-difluorobutanoic acid?

The InChIKey is VCKHQIPCEJTTDD-WEFDZBRISA-N. The full InChI is InChI=1S/C42H53F2N5O8/c1-42(2,3)36(40(53)48-35(39(52)45-4)24-14-10-7-11-15-24)49-38(51)29-19-26(18-28(29)37(50)47-32(41(54)55)22-34(43)44)57-33-21-30(23-12-8-6-9-13-23)46-31-20-25(56-5)16-17-27(31)33/h6,8-9,12-13,16-17,20-21,24,26,28-29,32,34-36H,7,10-11,14-15,18-19,22H2,1-5H3,(H,45,52)(H,47,50)(H,48,53)(H,49,51)(H,54,55)/t26-,28-,29-,32+,35+,36-/m1/s1.

What are the key properties of (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-4,4-difluorobutanoic acid?

(2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-4,4-difluorobutanoic acid has a molecular weight of 793.91 g/mol, XLogP of 5.25, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-4,4-difluorobutanoic acid is sourced from PubChem (CID 15959341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).