2-[[(2S)-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

C31H36F2N4O8 — CID 18635168

About 2-[[(2S)-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

2-[[(2S)-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 18635168) has the molecular formula C31H36F2N4O8 and a molecular weight of 630.65 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
• PubChem CID: 18635168
• Molecular Formula: C31H36F2N4O8
• Molecular Weight: 630.65 g/mol
• Exact Mass: 630.25
• IUPAC Name: 2-[[(2S)-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
• SMILES: CC(C)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)C(F)(F)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C31H36F2N4O8/c1-19(2)25(36-28(42)23-14-9-15-37(23)30(44)45-18-21-12-7-4-8-13-21)26(40)31(32,33)29(43)35-22(27(41)34-17-24(38)39)16-20-10-5-3-6-11-20/h3-8,10-13,19,22-23,25H,9,14-18H2,1-2H3,(H,34,41)(H,35,43)(H,36,42)(H,38,39)/t22-,23?,25?/m0/s1
• InChIKey: ZYEQBKBFKMOWTM-ICXLUZGWSA-N
• XLogP: 2.06
• TPSA: 171.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.65
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 18635168) is 2-[[(2S)-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is CC(C)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)C(F)(F)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The InChIKey is ZYEQBKBFKMOWTM-ICXLUZGWSA-N. The full InChI is InChI=1S/C31H36F2N4O8/c1-19(2)25(36-28(42)23-14-9-15-37(23)30(44)45-18-21-12-7-4-8-13-21)26(40)31(32,33)29(43)35-22(27(41)34-17-24(38)39)16-20-10-5-3-6-11-20/h3-8,10-13,19,22-23,25H,9,14-18H2,1-2H3,(H,34,41)(H,35,43)(H,36,42)(H,38,39)/t22-,23?,25?/m0/s1.

What are the key properties of 2-[[(2S)-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?

2-[[(2S)-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 630.65 g/mol, XLogP of 2.06, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[2,2-difluoro-5-methyl-3-oxo-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 18635168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).