(2S)-4-amino-2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-4-oxobutanoic acid

C29H36F2N4O3 — CID 175290363

About (2S)-4-amino-2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-4-oxobutanoic acid (PubChem CID 175290363) has the molecular formula C29H36F2N4O3 and a molecular weight of 526.63 g/mol. Its IUPAC name is (2S)-4-amino-2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-4-oxobutanoic acid
• PubChem CID: 175290363
• Molecular Formula: C29H36F2N4O3
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.28
• IUPAC Name: (2S)-4-amino-2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-4-oxobutanoic acid
• SMILES: CC(C)(C)[C@@H](NCCCN[C@@H](CC(N)=O)C(=O)O)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1
• InChI: InChI=1S/C29H36F2N4O3/c1-29(2,3)27(34-13-7-12-33-24(28(37)38)16-26(32)36)25-14-20(22-15-21(30)10-11-23(22)31)18-35(25)17-19-8-5-4-6-9-19/h4-6,8-11,14-15,18,24,27,33-34H,7,12-13,16-17H2,1-3H3,(H2,32,36)(H,37,38)/t24-,27-/m0/s1
• InChIKey: XIQMANXCMAQXRH-IGKIAQTJSA-N
• XLogP: 4.47
• TPSA: 109.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-4-oxobutanoic acid (CID 175290363) is (2S)-4-amino-2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-amino-2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-4-oxobutanoic acid is CC(C)(C)[C@@H](NCCCN[C@@H](CC(N)=O)C(=O)O)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1.

What is the InChIKey of (2S)-4-amino-2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-4-oxobutanoic acid?

The InChIKey is XIQMANXCMAQXRH-IGKIAQTJSA-N. The full InChI is InChI=1S/C29H36F2N4O3/c1-29(2,3)27(34-13-7-12-33-24(28(37)38)16-26(32)36)25-14-20(22-15-21(30)10-11-23(22)31)18-35(25)17-19-8-5-4-6-9-19/h4-6,8-11,14-15,18,24,27,33-34H,7,12-13,16-17H2,1-3H3,(H2,32,36)(H,37,38)/t24-,27-/m0/s1.

What are the key properties of (2S)-4-amino-2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-4-oxobutanoic acid?

(2S)-4-amino-2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-4-oxobutanoic acid has a molecular weight of 526.63 g/mol, XLogP of 4.47, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 175290363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).