N-[1-(7-ethenyl-6-methylnaphthalen-2-yl)ethyl]-1-[2-[[2-[(3-methoxy-2-methylhex-4-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide

C36H51N5O5 — CID 123738393

About N-[1-(7-ethenyl-6-methylnaphthalen-2-yl)ethyl]-1-[2-[[2-[(3-methoxy-2-methylhex-4-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide

N-[1-(7-ethenyl-6-methylnaphthalen-2-yl)ethyl]-1-[2-[[2-[(3-methoxy-2-methylhex-4-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide (PubChem CID 123738393) has the molecular formula C36H51N5O5 and a molecular weight of 633.83 g/mol. Its IUPAC name is N-[1-(7-ethenyl-6-methylnaphthalen-2-yl)ethyl]-1-[2-[[2-[(3-methoxy-2-methylhex-4-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(7-ethenyl-6-methylnaphthalen-2-yl)ethyl]-1-[2-[[2-[(3-methoxy-2-methylhex-4-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide
• PubChem CID: 123738393
• Molecular Formula: C36H51N5O5
• Molecular Weight: 633.83 g/mol
• Exact Mass: 633.39
• IUPAC Name: N-[1-(7-ethenyl-6-methylnaphthalen-2-yl)ethyl]-1-[2-[[2-[(3-methoxy-2-methylhex-4-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide
• SMILES: C=Cc1cc2cc(C(C)NC(=O)C3CCCN(C(=O)C(C)NC(=O)C(NC(=O)C(C)C(C=CC)OC)C(C)C)N3)ccc2cc1C
• InChI: InChI=1S/C36H51N5O5/c1-10-13-31(46-9)23(6)33(42)39-32(21(3)4)35(44)38-25(8)36(45)41-17-12-14-30(40-41)34(43)37-24(7)27-15-16-28-18-22(5)26(11-2)19-29(28)20-27/h10-11,13,15-16,18-21,23-25,30-32,40H,2,12,14,17H2,1,3-9H3,(H,37,43)(H,38,44)(H,39,42)
• InChIKey: DZSCLULZNQMPCX-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.83
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-ethenyl-6-methylnaphthalen-2-yl)ethyl]-1-[2-[[2-[(3-methoxy-2-methylhex-4-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide?

The IUPAC name of N-[1-(7-ethenyl-6-methylnaphthalen-2-yl)ethyl]-1-[2-[[2-[(3-methoxy-2-methylhex-4-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide (CID 123738393) is N-[1-(7-ethenyl-6-methylnaphthalen-2-yl)ethyl]-1-[2-[[2-[(3-methoxy-2-methylhex-4-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide.

What is the SMILES notation for N-[1-(7-ethenyl-6-methylnaphthalen-2-yl)ethyl]-1-[2-[[2-[(3-methoxy-2-methylhex-4-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide?

The canonical SMILES for N-[1-(7-ethenyl-6-methylnaphthalen-2-yl)ethyl]-1-[2-[[2-[(3-methoxy-2-methylhex-4-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide is C=Cc1cc2cc(C(C)NC(=O)C3CCCN(C(=O)C(C)NC(=O)C(NC(=O)C(C)C(C=CC)OC)C(C)C)N3)ccc2cc1C.

What is the InChIKey of N-[1-(7-ethenyl-6-methylnaphthalen-2-yl)ethyl]-1-[2-[[2-[(3-methoxy-2-methylhex-4-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide?

The InChIKey is DZSCLULZNQMPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N5O5/c1-10-13-31(46-9)23(6)33(42)39-32(21(3)4)35(44)38-25(8)36(45)41-17-12-14-30(40-41)34(43)37-24(7)27-15-16-28-18-22(5)26(11-2)19-29(28)20-27/h10-11,13,15-16,18-21,23-25,30-32,40H,2,12,14,17H2,1,3-9H3,(H,37,43)(H,38,44)(H,39,42).

What are the key properties of N-[1-(7-ethenyl-6-methylnaphthalen-2-yl)ethyl]-1-[2-[[2-[(3-methoxy-2-methylhex-4-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide?

N-[1-(7-ethenyl-6-methylnaphthalen-2-yl)ethyl]-1-[2-[[2-[(3-methoxy-2-methylhex-4-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide has a molecular weight of 633.83 g/mol, XLogP of 4.34, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(7-ethenyl-6-methylnaphthalen-2-yl)ethyl]-1-[2-[[2-[(3-methoxy-2-methylhex-4-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide is sourced from PubChem (CID 123738393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).