6-chloro-N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide

C44H52ClN3O6 — CID 11549500

About 6-chloro-N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide

6-chloro-N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide (PubChem CID 11549500) has the molecular formula C44H52ClN3O6 and a molecular weight of 754.37 g/mol. Its IUPAC name is 6-chloro-N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide
• PubChem CID: 11549500
• Molecular Formula: C44H52ClN3O6
• Molecular Weight: 754.37 g/mol
• Exact Mass: 753.35
• IUPAC Name: 6-chloro-N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide
• SMILES: Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C1CCOc2ccc(Cl)cc21
• InChI: InChI=1S/C44H52ClN3O6/c1-28(2)22-38(48-43(51)35-20-21-53-40-19-18-33(45)25-36(35)40)44(52)47-37(24-32-16-9-6-10-17-32)39(49)26-34(23-31-14-7-5-8-15-31)46-41(50)27-54-42-29(3)12-11-13-30(42)4/h5-19,25,28,34-35,37-39,49H,20-24,26-27H2,1-4H3,(H,46,50)(H,47,52)(H,48,51)/t34-,35?,37-,38-,39-/m0/s1
• InChIKey: OSZYNLPFYQBWRB-ZEKRUYRESA-N
• XLogP: 6.64
• TPSA: 125.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.37
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide?

The IUPAC name of 6-chloro-N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide (CID 11549500) is 6-chloro-N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide.

What is the SMILES notation for 6-chloro-N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide?

The canonical SMILES for 6-chloro-N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C1CCOc2ccc(Cl)cc21.

What is the InChIKey of 6-chloro-N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide?

The InChIKey is OSZYNLPFYQBWRB-ZEKRUYRESA-N. The full InChI is InChI=1S/C44H52ClN3O6/c1-28(2)22-38(48-43(51)35-20-21-53-40-19-18-33(45)25-36(35)40)44(52)47-37(24-32-16-9-6-10-17-32)39(49)26-34(23-31-14-7-5-8-15-31)46-41(50)27-54-42-29(3)12-11-13-30(42)4/h5-19,25,28,34-35,37-39,49H,20-24,26-27H2,1-4H3,(H,46,50)(H,47,52)(H,48,51)/t34-,35?,37-,38-,39-/m0/s1.

What are the key properties of 6-chloro-N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide?

6-chloro-N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide has a molecular weight of 754.37 g/mol, XLogP of 6.64, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide is sourced from PubChem (CID 11549500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).