(4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-4-cyclopropyl-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide

C29H28ClF7N4O7 — CID 155550589

About (4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-4-cyclopropyl-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide

(4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-4-cyclopropyl-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 155550589) has the molecular formula C29H28ClF7N4O7 and a molecular weight of 713.00 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-4-cyclopropyl-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-4-cyclopropyl-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 155550589
• Molecular Formula: C29H28ClF7N4O7
• Molecular Weight: 713.00 g/mol
• Exact Mass: 712.15
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-4-cyclopropyl-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: COc1ccc([C@H](NC(=O)[C@H](CO)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C2CC2)cc1
• InChI: InChI=1S/C29H28ClF7N4O7/c1-48-18-9-7-15(8-10-18)21(41-23(44)19(12-42)39-26(47)28(34,35)16-3-2-4-17(30)11-16)24(45)40-20(14-5-6-14)22(43)29(36,37)25(46)38-13-27(31,32)33/h2-4,7-11,14,19-21,42H,5-6,12-13H2,1H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)/t19-,20-,21-/m0/s1
• InChIKey: BRUHNONOUQUEFC-ACRUOGEOSA-N
• XLogP: 2.55
• TPSA: 162.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.00
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	5
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 (4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-4-cyclopropyl-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-4-cyclopropyl-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide (CID 155550589) is (4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-4-cyclopropyl-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-4-cyclopropyl-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-4-cyclopropyl-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide is COc1ccc([C@H](NC(=O)[C@H](CO)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C2CC2)cc1.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-4-cyclopropyl-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide?

The InChIKey is BRUHNONOUQUEFC-ACRUOGEOSA-N. The full InChI is InChI=1S/C29H28ClF7N4O7/c1-48-18-9-7-15(8-10-18)21(41-23(44)19(12-42)39-26(47)28(34,35)16-3-2-4-17(30)11-16)24(45)40-20(14-5-6-14)22(43)29(36,37)25(46)38-13-27(31,32)33/h2-4,7-11,14,19-21,42H,5-6,12-13H2,1H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)/t19-,20-,21-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-4-cyclopropyl-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide?

(4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-4-cyclopropyl-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 713.00 g/mol, XLogP of 2.55, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-4-cyclopropyl-2,2-difluoro-3-oxo-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 155550589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).