(3S)-3-[[2-[5-[(4-methoxy-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid

C33H36N4O5 — CID 177248459

About (3S)-3-[[2-[5-[(4-methoxy-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid

(3S)-3-[[2-[5-[(4-methoxy-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid (PubChem CID 177248459) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is (3S)-3-[[2-[5-[(4-methoxy-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[5-[(4-methoxy-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid
• PubChem CID: 177248459
• Molecular Formula: C33H36N4O5
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.27
• IUPAC Name: (3S)-3-[[2-[5-[(4-methoxy-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid
• SMILES: COc1ccnc(NCCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc(C)c4ccccc34)cc2)c1
• InChI: InChI=1S/C33H36N4O5/c1-22-10-15-27(28-8-4-3-7-26(22)28)23-11-13-24(14-12-23)29(20-33(40)41)37-32(39)21-36-31(38)9-5-6-17-34-30-19-25(42-2)16-18-35-30/h3-4,7-8,10-16,18-19,29H,5-6,9,17,20-21H2,1-2H3,(H,34,35)(H,36,38)(H,37,39)(H,40,41)/t29-/m0/s1
• InChIKey: JRDJAAYGMQHMTD-LJAQVGFWSA-N
• XLogP: 5.25
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[5-[(4-methoxy-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid?

The IUPAC name of (3S)-3-[[2-[5-[(4-methoxy-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid (CID 177248459) is (3S)-3-[[2-[5-[(4-methoxy-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-[[2-[5-[(4-methoxy-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid?

The canonical SMILES for (3S)-3-[[2-[5-[(4-methoxy-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid is COc1ccnc(NCCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc(C)c4ccccc34)cc2)c1.

What is the InChIKey of (3S)-3-[[2-[5-[(4-methoxy-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid?

The InChIKey is JRDJAAYGMQHMTD-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H36N4O5/c1-22-10-15-27(28-8-4-3-7-26(22)28)23-11-13-24(14-12-23)29(20-33(40)41)37-32(39)21-36-31(38)9-5-6-17-34-30-19-25(42-2)16-18-35-30/h3-4,7-8,10-16,18-19,29H,5-6,9,17,20-21H2,1-2H3,(H,34,35)(H,36,38)(H,37,39)(H,40,41)/t29-/m0/s1.

What are the key properties of (3S)-3-[[2-[5-[(4-methoxy-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid?

(3S)-3-[[2-[5-[(4-methoxy-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid has a molecular weight of 568.67 g/mol, XLogP of 5.25, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[5-[(4-methoxy-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 177248459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).