(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide

C37H47N3O5 — CID 3010248

About (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide

(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide (PubChem CID 3010248) has the molecular formula C37H47N3O5 and a molecular weight of 613.80 g/mol. Its IUPAC name is (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
• PubChem CID: 3010248
• Molecular Formula: C37H47N3O5
• Molecular Weight: 613.80 g/mol
• Exact Mass: 613.35
• IUPAC Name: (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
• SMILES: Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCC1=O
• InChI: InChI=1S/C37H47N3O5/c1-25(2)35(40-20-12-19-34(40)43)37(44)38-30(21-28-15-7-5-8-16-28)23-32(41)31(22-29-17-9-6-10-18-29)39-33(42)24-45-36-26(3)13-11-14-27(36)4/h5-11,13-18,25,30-32,35,41H,12,19-24H2,1-4H3,(H,38,44)(H,39,42)/t30-,31-,32-,35-/m0/s1
• InChIKey: FACQQHVGJSQKBL-ABVVNCBOSA-N
• XLogP: 4.54
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.80
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide?

The IUPAC name of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide (CID 3010248) is (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide.

What is the SMILES notation for (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide?

The canonical SMILES for (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCC1=O.

What is the InChIKey of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide?

The InChIKey is FACQQHVGJSQKBL-ABVVNCBOSA-N. The full InChI is InChI=1S/C37H47N3O5/c1-25(2)35(40-20-12-19-34(40)43)37(44)38-30(21-28-15-7-5-8-16-28)23-32(41)31(22-29-17-9-6-10-18-29)39-33(42)24-45-36-26(3)13-11-14-27(36)4/h5-11,13-18,25,30-32,35,41H,12,19-24H2,1-4H3,(H,38,44)(H,39,42)/t30-,31-,32-,35-/m0/s1.

What are the key properties of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide?

(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide has a molecular weight of 613.80 g/mol, XLogP of 4.54, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide is sourced from PubChem (CID 3010248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).