5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

C52H50Cl2F6N4O8 — CID 166611772

About 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 166611772) has the molecular formula C52H50Cl2F6N4O8 and a molecular weight of 1043.89 g/mol. Its IUPAC name is 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
• PubChem CID: 166611772
• Molecular Formula: C52H50Cl2F6N4O8
• Molecular Weight: 1043.89 g/mol
• Exact Mass: 1042.29
• IUPAC Name: 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)C(C)C
• InChI: InChI=1S/C52H50Cl2F6N4O8/c1-27(2)43(63-47(67)41-21-19-39(71-41)33-25-31(51(55,56)57)15-17-35(33)53)49(69)61-37(23-29-11-7-5-8-12-29)45(65)46(66)38(24-30-13-9-6-10-14-30)62-50(70)44(28(3)4)64-48(68)42-22-20-40(72-42)34-26-32(52(58,59)60)16-18-36(34)54/h5-22,25-28,37-38,43-46,65-66H,23-24H2,1-4H3,(H,61,69)(H,62,70)(H,63,67)(H,64,68)/t37-,38-,43-,44-,45+,46+/m0/s1
• InChIKey: WODFJQYWCPFGTJ-FGFPVNBJSA-N
• XLogP: 9.94
• TPSA: 183.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.89
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?

The IUPAC name of 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 166611772) is 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

What is the SMILES notation for 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?

The canonical SMILES for 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is CC(C)[C@H](NC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)C(C)C.

What is the InChIKey of 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?

The InChIKey is WODFJQYWCPFGTJ-FGFPVNBJSA-N. The full InChI is InChI=1S/C52H50Cl2F6N4O8/c1-27(2)43(63-47(67)41-21-19-39(71-41)33-25-31(51(55,56)57)15-17-35(33)53)49(69)61-37(23-29-11-7-5-8-12-29)45(65)46(66)38(24-30-13-9-6-10-14-30)62-50(70)44(28(3)4)64-48(68)42-22-20-40(72-42)34-26-32(52(58,59)60)16-18-36(34)54/h5-22,25-28,37-38,43-46,65-66H,23-24H2,1-4H3,(H,61,69)(H,62,70)(H,63,67)(H,64,68)/t37-,38-,43-,44-,45+,46+/m0/s1.

What are the key properties of 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?

5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 1043.89 g/mol, XLogP of 9.94, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 166611772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).