5-(4-chlorophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(4-chlorophenyl)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

C50H52Cl2N4O8 — CID 166611777

About 5-(4-chlorophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(4-chlorophenyl)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-(4-chlorophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(4-chlorophenyl)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 166611777) has the molecular formula C50H52Cl2N4O8 and a molecular weight of 907.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(4-chlorophenyl)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-(4-chlorophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(4-chlorophenyl)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: 166611777
• Molecular Formula: C50H52Cl2N4O8
• Molecular Weight: 907.89 g/mol
• Exact Mass: 906.32
• IUPAC Name: 5-(4-chlorophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(4-chlorophenyl)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(-c2ccc(Cl)cc2)o1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)o1)C(C)C
• InChI: InChI=1S/C50H52Cl2N4O8/c1-29(2)43(55-47(59)41-25-23-39(63-41)33-15-19-35(51)20-16-33)49(61)53-37(27-31-11-7-5-8-12-31)45(57)46(58)38(28-32-13-9-6-10-14-32)54-50(62)44(30(3)4)56-48(60)42-26-24-40(64-42)34-17-21-36(52)22-18-34/h5-26,29-30,37-38,43-46,57-58H,27-28H2,1-4H3,(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t37-,38-,43-,44-,45+,46+/m0/s1
• InChIKey: ZUOZJVOOHUUAIJ-FGFPVNBJSA-N
• XLogP: 7.90
• TPSA: 183.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.89
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(4-chlorophenyl)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-(4-chlorophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(4-chlorophenyl)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 166611777) is 5-(4-chlorophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(4-chlorophenyl)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-(4-chlorophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(4-chlorophenyl)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-(4-chlorophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(4-chlorophenyl)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(-c2ccc(Cl)cc2)o1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)o1)C(C)C.

What is the InChIKey of 5-(4-chlorophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(4-chlorophenyl)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 ZUOZJVOOHUUAIJ-FGFPVNBJSA-N. The full InChI is InChI=1S/C50H52Cl2N4O8/c1-29(2)43(55-47(59)41-25-23-39(63-41)33-15-19-35(51)20-16-33)49(61)53-37(27-31-11-7-5-8-12-31)45(57)46(58)38(28-32-13-9-6-10-14-32)54-50(62)44(30(3)4)56-48(60)42-26-24-40(64-42)34-17-21-36(52)22-18-34/h5-26,29-30,37-38,43-46,57-58H,27-28H2,1-4H3,(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t37-,38-,43-,44-,45+,46+/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(4-chlorophenyl)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-(4-chlorophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(4-chlorophenyl)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 907.89 g/mol, XLogP of 7.90, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(4-chlorophenyl)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 166611777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).