(4S)-4-[[3-(3-chloro-N-propanoylanilino)-2-oxo-3-phenylpropyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide

C31H39ClF2N4O5 — CID 175174200

About (4S)-4-[[3-(3-chloro-N-propanoylanilino)-2-oxo-3-phenylpropyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide

(4S)-4-[[3-(3-chloro-N-propanoylanilino)-2-oxo-3-phenylpropyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide (PubChem CID 175174200) has the molecular formula C31H39ClF2N4O5 and a molecular weight of 621.13 g/mol. Its IUPAC name is (4S)-4-[[3-(3-chloro-N-propanoylanilino)-2-oxo-3-phenylpropyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide.

Molecular Properties

• Compound Name: (4S)-4-[[3-(3-chloro-N-propanoylanilino)-2-oxo-3-phenylpropyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide
• PubChem CID: 175174200
• Molecular Formula: C31H39ClF2N4O5
• Molecular Weight: 621.13 g/mol
• Exact Mass: 620.26
• IUPAC Name: (4S)-4-[[3-(3-chloro-N-propanoylanilino)-2-oxo-3-phenylpropyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide
• SMILES: CCC(=O)N(c1cccc(Cl)c1)C(C(=O)CN[C@H](C(=O)C(F)(F)C(=O)NCCN1CCOCC1)C(C)C)c1ccccc1
• InChI: InChI=1S/C31H39ClF2N4O5/c1-4-26(40)38(24-12-8-11-23(32)19-24)28(22-9-6-5-7-10-22)25(39)20-36-27(21(2)3)29(41)31(33,34)30(42)35-13-14-37-15-17-43-18-16-37/h5-12,19,21,27-28,36H,4,13-18,20H2,1-3H3,(H,35,42)/t27-,28?/m0/s1
• InChIKey: DWXFDLFYZAZVFZ-MBMZGMDYSA-N
• XLogP: 3.66
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.13
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
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-[[3-(3-chloro-N-propanoylanilino)-2-oxo-3-phenylpropyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide?

The IUPAC name of (4S)-4-[[3-(3-chloro-N-propanoylanilino)-2-oxo-3-phenylpropyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide (CID 175174200) is (4S)-4-[[3-(3-chloro-N-propanoylanilino)-2-oxo-3-phenylpropyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide.

What is the SMILES notation for (4S)-4-[[3-(3-chloro-N-propanoylanilino)-2-oxo-3-phenylpropyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide?

The canonical SMILES for (4S)-4-[[3-(3-chloro-N-propanoylanilino)-2-oxo-3-phenylpropyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide is CCC(=O)N(c1cccc(Cl)c1)C(C(=O)CN[C@H](C(=O)C(F)(F)C(=O)NCCN1CCOCC1)C(C)C)c1ccccc1.

What is the InChIKey of (4S)-4-[[3-(3-chloro-N-propanoylanilino)-2-oxo-3-phenylpropyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide?

The InChIKey is DWXFDLFYZAZVFZ-MBMZGMDYSA-N. The full InChI is InChI=1S/C31H39ClF2N4O5/c1-4-26(40)38(24-12-8-11-23(32)19-24)28(22-9-6-5-7-10-22)25(39)20-36-27(21(2)3)29(41)31(33,34)30(42)35-13-14-37-15-17-43-18-16-37/h5-12,19,21,27-28,36H,4,13-18,20H2,1-3H3,(H,35,42)/t27-,28?/m0/s1.

What are the key properties of (4S)-4-[[3-(3-chloro-N-propanoylanilino)-2-oxo-3-phenylpropyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide?

(4S)-4-[[3-(3-chloro-N-propanoylanilino)-2-oxo-3-phenylpropyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide has a molecular weight of 621.13 g/mol, XLogP of 3.66, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[3-(3-chloro-N-propanoylanilino)-2-oxo-3-phenylpropyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide is sourced from PubChem (CID 175174200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).