(4S,6S)-5-amino-6-[[2-(3,5-dichlorophenoxy)acetyl]amino]-7-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide

C26H26Cl4F5N3O4 — CID 146500828

About (4S,6S)-5-amino-6-[[2-(3,5-dichlorophenoxy)acetyl]amino]-7-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide

(4S,6S)-5-amino-6-[[2-(3,5-dichlorophenoxy)acetyl]amino]-7-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide (PubChem CID 146500828) has the molecular formula C26H26Cl4F5N3O4 and a molecular weight of 681.31 g/mol. Its IUPAC name is (4S,6S)-5-amino-6-[[2-(3,5-dichlorophenoxy)acetyl]amino]-7-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide.

Molecular Properties

• Compound Name: (4S,6S)-5-amino-6-[[2-(3,5-dichlorophenoxy)acetyl]amino]-7-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide
• PubChem CID: 146500828
• Molecular Formula: C26H26Cl4F5N3O4
• Molecular Weight: 681.31 g/mol
• Exact Mass: 679.06
• IUPAC Name: (4S,6S)-5-amino-6-[[2-(3,5-dichlorophenoxy)acetyl]amino]-7-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide
• SMILES: CC(C)[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(N)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)COc1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C26H26Cl4F5N3O4/c1-12(2)21(23(40)26(34,35)24(41)37-11-25(31,32)33)22(36)19(6-13-3-4-17(29)18(30)5-13)38-20(39)10-42-16-8-14(27)7-15(28)9-16/h3-5,7-9,12,19,21-22H,6,10-11,36H2,1-2H3,(H,37,41)(H,38,39)/t19-,21-,22?/m0/s1
• InChIKey: SKYHDUCSJZODLP-QUCQDJGISA-N
• XLogP: 5.89
• TPSA: 110.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.31
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-5-amino-6-[[2-(3,5-dichlorophenoxy)acetyl]amino]-7-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide?

The IUPAC name of (4S,6S)-5-amino-6-[[2-(3,5-dichlorophenoxy)acetyl]amino]-7-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide (CID 146500828) is (4S,6S)-5-amino-6-[[2-(3,5-dichlorophenoxy)acetyl]amino]-7-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide.

What is the SMILES notation for (4S,6S)-5-amino-6-[[2-(3,5-dichlorophenoxy)acetyl]amino]-7-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide?

The canonical SMILES for (4S,6S)-5-amino-6-[[2-(3,5-dichlorophenoxy)acetyl]amino]-7-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide is CC(C)[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(N)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)COc1cc(Cl)cc(Cl)c1.

What is the InChIKey of (4S,6S)-5-amino-6-[[2-(3,5-dichlorophenoxy)acetyl]amino]-7-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide?

The InChIKey is SKYHDUCSJZODLP-QUCQDJGISA-N. The full InChI is InChI=1S/C26H26Cl4F5N3O4/c1-12(2)21(23(40)26(34,35)24(41)37-11-25(31,32)33)22(36)19(6-13-3-4-17(29)18(30)5-13)38-20(39)10-42-16-8-14(27)7-15(28)9-16/h3-5,7-9,12,19,21-22H,6,10-11,36H2,1-2H3,(H,37,41)(H,38,39)/t19-,21-,22?/m0/s1.

What are the key properties of (4S,6S)-5-amino-6-[[2-(3,5-dichlorophenoxy)acetyl]amino]-7-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide?

(4S,6S)-5-amino-6-[[2-(3,5-dichlorophenoxy)acetyl]amino]-7-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide has a molecular weight of 681.31 g/mol, XLogP of 5.89, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-5-amino-6-[[2-(3,5-dichlorophenoxy)acetyl]amino]-7-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide is sourced from PubChem (CID 146500828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).