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

C44H55F2N7O11 — CID 164836330

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

(3S)-4-[[(2S)-1-[(3R)-2-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid (PubChem CID 164836330) has the molecular formula C44H55F2N7O11 and a molecular weight of 895.96 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[(3R)-2-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[(3R)-2-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 164836330
• Molecular Formula: C44H55F2N7O11
• Molecular Weight: 895.96 g/mol
• Exact Mass: 895.39
• IUPAC Name: (3S)-4-[[(2S)-1-[(3R)-2-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-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)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@@H](CC(C)(C)C)C1C(=O)NN(CC(=O)O)C(=O)COc1c(F)cccc1F)C(C)C
• InChI: InChI=1S/C44H55F2N7O11/c1-23(2)35(49-39(59)30-16-15-25-11-8-9-14-29(25)47-30)41(61)48-31(19-33(55)56)40(60)50-36(24(3)4)43(63)52-18-17-26(20-44(5,6)7)37(52)42(62)51-53(21-34(57)58)32(54)22-64-38-27(45)12-10-13-28(38)46/h8-16,23-24,26,31,35-37H,17-22H2,1-7H3,(H,48,61)(H,49,59)(H,50,60)(H,51,62)(H,55,56)(H,57,58)/t26-,31-,35-,36-,37?/m0/s1
• InChIKey: OIDLIDIVKTUZIC-SXYSUSHESA-N
• XLogP: 3.04
• TPSA: 253.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.96
LogP ≤ 5	3.04
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 (3S)-4-[[(2S)-1-[(3R)-2-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[(3R)-2-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid (CID 164836330) is (3S)-4-[[(2S)-1-[(3R)-2-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-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 (3S)-4-[[(2S)-1-[(3R)-2-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[(3R)-2-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-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)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@@H](CC(C)(C)C)C1C(=O)NN(CC(=O)O)C(=O)COc1c(F)cccc1F)C(C)C.

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

The InChIKey is OIDLIDIVKTUZIC-SXYSUSHESA-N. The full InChI is InChI=1S/C44H55F2N7O11/c1-23(2)35(49-39(59)30-16-15-25-11-8-9-14-29(25)47-30)41(61)48-31(19-33(55)56)40(60)50-36(24(3)4)43(63)52-18-17-26(20-44(5,6)7)37(52)42(62)51-53(21-34(57)58)32(54)22-64-38-27(45)12-10-13-28(38)46/h8-16,23-24,26,31,35-37H,17-22H2,1-7H3,(H,48,61)(H,49,59)(H,50,60)(H,51,62)(H,55,56)(H,57,58)/t26-,31-,35-,36-,37?/m0/s1.

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

(3S)-4-[[(2S)-1-[(3R)-2-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-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 895.96 g/mol, XLogP of 3.04, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[(3R)-2-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-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 164836330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).