(4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid

C₂₈H₂₇ClF₂N₂O₄ — CID 67333219

About (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid

(4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid (PubChem CID 67333219) has the molecular formula C₂₈H₂₇ClF₂N₂O₄ and a molecular weight of 528.98 g/mol. Its IUPAC name is (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 67333219
• Molecular Formula: C₂₈H₂₇ClF₂N₂O₄
• Molecular Weight: 528.98 g/mol
• Exact Mass: 528.16
• IUPAC Name: (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)(Cc1ccc(Cl)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2cc(F)cc(F)c2)cc1
• InChI: InChI=1S/C28H27ClF2N2O4/c1-28(2,16-17-3-9-21(29)10-4-17)33-27(37)24(11-12-25(34)35)32-26(36)19-7-5-18(6-8-19)20-13-22(30)15-23(31)14-20/h3-10,13-15,24H,11-12,16H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)/t24-/m0/s1
• InChIKey: XQCBWGZAGGKLJS-DEOSSOPVSA-N
• XLogP: 5.39
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.98
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid (CID 67333219) is (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid is CC(C)(Cc1ccc(Cl)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2cc(F)cc(F)c2)cc1.

What is the InChIKey of (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is XQCBWGZAGGKLJS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27ClF2N2O4/c1-28(2,16-17-3-9-21(29)10-4-17)33-27(37)24(11-12-25(34)35)32-26(36)19-7-5-18(6-8-19)20-13-22(30)15-23(31)14-20/h3-10,13-15,24H,11-12,16H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)/t24-/m0/s1.

What are the key properties of (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 528.98 g/mol, XLogP of 5.39, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67333219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 67333219 — identifiers, structure, computed properties (public domain)

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