(3R,4S,7S)-7-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-2,2-difluoro-3-hydroxy-7-(4-methoxyphenyl)-6-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide

C₂₈H₃₃F₆N₃O₅ — CID 159230721

About (3R,4S,7S)-7-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-2,2-difluoro-3-hydroxy-7-(4-methoxyphenyl)-6-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide

(3R,4S,7S)-7-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-2,2-difluoro-3-hydroxy-7-(4-methoxyphenyl)-6-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide (PubChem CID 159230721) has the molecular formula C₂₈H₃₃F₆N₃O₅ and a molecular weight of 605.58 g/mol. Its IUPAC name is (3R,4S,7S)-7-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-2,2-difluoro-3-hydroxy-7-(4-methoxyphenyl)-6-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide.

Molecular Properties

• Compound Name: (3R,4S,7S)-7-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-2,2-difluoro-3-hydroxy-7-(4-methoxyphenyl)-6-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide
• PubChem CID: 159230721
• Molecular Formula: C₂₈H₃₃F₆N₃O₅
• Molecular Weight: 605.58 g/mol
• Exact Mass: 605.23
• IUPAC Name: (3R,4S,7S)-7-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-2,2-difluoro-3-hydroxy-7-(4-methoxyphenyl)-6-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide
• SMILES: COc1ccc([C@H](NC(=O)[C@@H](N)Cc2cccc(F)c2)C(=O)C[C@@H](C(C)C)[C@@H](O)C(F)(F)C(=O)NCC(F)(F)F)cc1
• InChI: InChI=1S/C28H33F6N3O5/c1-15(2)20(24(39)28(33,34)26(41)36-14-27(30,31)32)13-22(38)23(17-7-9-19(42-3)10-8-17)37-25(40)21(35)12-16-5-4-6-18(29)11-16/h4-11,15,20-21,23-24,39H,12-14,35H2,1-3H3,(H,36,41)(H,37,40)/t20-,21-,23-,24+/m0/s1
• InChIKey: KSVZLQVRWFGLMC-HIGZBPRKSA-N
• XLogP: 3.47
• TPSA: 130.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.58
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4S,7S)-7-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-2,2-difluoro-3-hydroxy-7-(4-methoxyphenyl)-6-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide?

The IUPAC name of (3R,4S,7S)-7-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-2,2-difluoro-3-hydroxy-7-(4-methoxyphenyl)-6-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide (CID 159230721) is (3R,4S,7S)-7-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-2,2-difluoro-3-hydroxy-7-(4-methoxyphenyl)-6-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide.

What is the SMILES notation for (3R,4S,7S)-7-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-2,2-difluoro-3-hydroxy-7-(4-methoxyphenyl)-6-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide?

The canonical SMILES for (3R,4S,7S)-7-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-2,2-difluoro-3-hydroxy-7-(4-methoxyphenyl)-6-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide is COc1ccc([C@H](NC(=O)[C@@H](N)Cc2cccc(F)c2)C(=O)C[C@@H](C(C)C)[C@@H](O)C(F)(F)C(=O)NCC(F)(F)F)cc1.

What is the InChIKey of (3R,4S,7S)-7-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-2,2-difluoro-3-hydroxy-7-(4-methoxyphenyl)-6-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide?

The InChIKey is KSVZLQVRWFGLMC-HIGZBPRKSA-N. The full InChI is InChI=1S/C28H33F6N3O5/c1-15(2)20(24(39)28(33,34)26(41)36-14-27(30,31)32)13-22(38)23(17-7-9-19(42-3)10-8-17)37-25(40)21(35)12-16-5-4-6-18(29)11-16/h4-11,15,20-21,23-24,39H,12-14,35H2,1-3H3,(H,36,41)(H,37,40)/t20-,21-,23-,24+/m0/s1.

What are the key properties of (3R,4S,7S)-7-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-2,2-difluoro-3-hydroxy-7-(4-methoxyphenyl)-6-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide?

(3R,4S,7S)-7-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-2,2-difluoro-3-hydroxy-7-(4-methoxyphenyl)-6-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide has a molecular weight of 605.58 g/mol, XLogP of 3.47, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,7S)-7-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-2,2-difluoro-3-hydroxy-7-(4-methoxyphenyl)-6-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide is sourced from PubChem (CID 159230721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159230721 — identifiers, structure, computed properties (public domain)

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