(4S,5S)-4-hydroxy-5-[[3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide

C37H43N3O6 — CID 175064569

About (4S,5S)-4-hydroxy-5-[[3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide

(4S,5S)-4-hydroxy-5-[[3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide (PubChem CID 175064569) has the molecular formula C37H43N3O6 and a molecular weight of 625.77 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-5-[[3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide.

Molecular Properties

• Compound Name: (4S,5S)-4-hydroxy-5-[[3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide
• PubChem CID: 175064569
• Molecular Formula: C37H43N3O6
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.32
• IUPAC Name: (4S,5S)-4-hydroxy-5-[[3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide
• SMILES: CC(C)C(NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)O.NC(=O)Cc1ccccc1
• InChI: InChI=1S/C29H34N2O5.C8H9NO/c1-19(2)28(31-26(33)18-21-12-13-22-10-6-7-11-23(22)16-21)29(36)30-24(25(32)14-15-27(34)35)17-20-8-4-3-5-9-20;9-8(10)6-7-4-2-1-3-5-7/h3-13,16,19,24-25,28,32H,14-15,17-18H2,1-2H3,(H,30,36)(H,31,33)(H,34,35);1-5H,6H2,(H2,9,10)/t24-,25-,28?;/m0./s1
• InChIKey: XJSLRRMJSCRWTP-ZXRUWXMCSA-N
• XLogP: 4.19
• TPSA: 158.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-5-[[3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide?

The IUPAC name of (4S,5S)-4-hydroxy-5-[[3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide (CID 175064569) is (4S,5S)-4-hydroxy-5-[[3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide.

What is the SMILES notation for (4S,5S)-4-hydroxy-5-[[3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide?

The canonical SMILES for (4S,5S)-4-hydroxy-5-[[3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide is CC(C)C(NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)O.NC(=O)Cc1ccccc1.

What is the InChIKey of (4S,5S)-4-hydroxy-5-[[3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide?

The InChIKey is XJSLRRMJSCRWTP-ZXRUWXMCSA-N. The full InChI is InChI=1S/C29H34N2O5.C8H9NO/c1-19(2)28(31-26(33)18-21-12-13-22-10-6-7-11-23(22)16-21)29(36)30-24(25(32)14-15-27(34)35)17-20-8-4-3-5-9-20;9-8(10)6-7-4-2-1-3-5-7/h3-13,16,19,24-25,28,32H,14-15,17-18H2,1-2H3,(H,30,36)(H,31,33)(H,34,35);1-5H,6H2,(H2,9,10)/t24-,25-,28?;/m0./s1.

What are the key properties of (4S,5S)-4-hydroxy-5-[[3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide?

(4S,5S)-4-hydroxy-5-[[3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide has a molecular weight of 625.77 g/mol, XLogP of 4.19, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-hydroxy-5-[[3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide is sourced from PubChem (CID 175064569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).