(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylpentanamide

C35H39N3O5 — CID 126019114

About (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylpentanamide

(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylpentanamide (PubChem CID 126019114) has the molecular formula C35H39N3O5 and a molecular weight of 581.71 g/mol. Its IUPAC name is (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylpentanamide
• PubChem CID: 126019114
• Molecular Formula: C35H39N3O5
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.29
• IUPAC Name: (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylpentanamide
• SMILES: COc1cc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)COc2c(C)cccc2C)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C35H39N3O5/c1-23(2)18-30(37-33(39)22-43-34-24(3)10-8-11-25(34)4)35(40)38-36-20-26-16-17-31(32(19-26)41-5)42-21-28-14-9-13-27-12-6-7-15-29(27)28/h6-17,19-20,23,30H,18,21-22H2,1-5H3,(H,37,39)(H,38,40)/b36-20-/t30-/m0/s1
• InChIKey: IOUOERIIYHBNLV-YPAGLRGZSA-N
• XLogP: 6.10
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylpentanamide (CID 126019114) is (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylpentanamide is COc1cc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)COc2c(C)cccc2C)ccc1OCc1cccc2ccccc12.

What is the InChIKey of (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylpentanamide?

The InChIKey is IOUOERIIYHBNLV-YPAGLRGZSA-N. The full InChI is InChI=1S/C35H39N3O5/c1-23(2)18-30(37-33(39)22-43-34-24(3)10-8-11-25(34)4)35(40)38-36-20-26-16-17-31(32(19-26)41-5)42-21-28-14-9-13-27-12-6-7-15-29(27)28/h6-17,19-20,23,30H,18,21-22H2,1-5H3,(H,37,39)(H,38,40)/b36-20-/t30-/m0/s1.

What are the key properties of (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylpentanamide?

(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylpentanamide has a molecular weight of 581.71 g/mol, XLogP of 6.10, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylpentanamide is sourced from PubChem (CID 126019114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).