(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

IUPAC(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
SMILESCOc1ccc([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
InChIInChI=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
InChIKeyKSVZLQVRWFGLMC-HIGZBPRKSA-N
MW605.58 g/mol
LogP3.47
Rot. Bonds14

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 CID159230721
Molecular FormulaC28H33F6N3O5
Molecular Weight605.58 g/mol
Exact Mass605.23
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
SMILESCOc1ccc([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
InChIInChI=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
InChIKeyKSVZLQVRWFGLMC-HIGZBPRKSA-N
XLogP3.47
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.58
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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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).