4-[[(2S)-1-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl-[(3S)-3,5,5-trimethylhexyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid

C44H57F2N7O11 — CID 167216639

About 4-[[(2S)-1-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl-[(3S)-3,5,5-trimethylhexyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid

4-[[(2S)-1-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl-[(3S)-3,5,5-trimethylhexyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid (PubChem CID 167216639) has the molecular formula C44H57F2N7O11 and a molecular weight of 897.97 g/mol. Its IUPAC name is 4-[[(2S)-1-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl-[(3S)-3,5,5-trimethylhexyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl-[(3S)-3,5,5-trimethylhexyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 167216639
• Molecular Formula: C44H57F2N7O11
• Molecular Weight: 897.97 g/mol
• Exact Mass: 897.41
• IUPAC Name: 4-[[(2S)-1-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl-[(3S)-3,5,5-trimethylhexyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC(CC(=O)O)C(=O)N[C@H](C(=O)N(CC[C@@H](C)CC(C)(C)C)C(=O)NN(CC(=O)O)C(=O)COc1c(F)cccc1F)C(C)C
• InChI: InChI=1S/C44H57F2N7O11/c1-24(2)36(49-39(59)31-17-16-27-12-9-10-15-30(27)47-31)41(61)48-32(20-34(55)56)40(60)50-37(25(3)4)42(62)52(19-18-26(5)21-44(6,7)8)43(63)51-53(22-35(57)58)33(54)23-64-38-28(45)13-11-14-29(38)46/h9-17,24-26,32,36-37H,18-23H2,1-8H3,(H,48,61)(H,49,59)(H,50,60)(H,51,63)(H,55,56)(H,57,58)/t26-,32?,36+,37+/m1/s1
• InChIKey: BTYNWRNWMIVCRN-TYFUDSCCSA-N
• XLogP: 4.28
• TPSA: 253.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.97
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl-[(3S)-3,5,5-trimethylhexyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(2S)-1-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl-[(3S)-3,5,5-trimethylhexyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid (CID 167216639) is 4-[[(2S)-1-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl-[(3S)-3,5,5-trimethylhexyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2S)-1-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl-[(3S)-3,5,5-trimethylhexyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(2S)-1-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl-[(3S)-3,5,5-trimethylhexyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC(CC(=O)O)C(=O)N[C@H](C(=O)N(CC[C@@H](C)CC(C)(C)C)C(=O)NN(CC(=O)O)C(=O)COc1c(F)cccc1F)C(C)C.

What is the InChIKey of 4-[[(2S)-1-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl-[(3S)-3,5,5-trimethylhexyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid?

The InChIKey is BTYNWRNWMIVCRN-TYFUDSCCSA-N. The full InChI is InChI=1S/C44H57F2N7O11/c1-24(2)36(49-39(59)31-17-16-27-12-9-10-15-30(27)47-31)41(61)48-32(20-34(55)56)40(60)50-37(25(3)4)42(62)52(19-18-26(5)21-44(6,7)8)43(63)51-53(22-35(57)58)33(54)23-64-38-28(45)13-11-14-29(38)46/h9-17,24-26,32,36-37H,18-23H2,1-8H3,(H,48,61)(H,49,59)(H,50,60)(H,51,63)(H,55,56)(H,57,58)/t26-,32?,36+,37+/m1/s1.

What are the key properties of 4-[[(2S)-1-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl-[(3S)-3,5,5-trimethylhexyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid?

4-[[(2S)-1-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl-[(3S)-3,5,5-trimethylhexyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid has a molecular weight of 897.97 g/mol, XLogP of 4.28, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl-[(3S)-3,5,5-trimethylhexyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 167216639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).