12-amino-N-[1-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]dodecanamide

C36H55N7O5 — CID 142019154

About 12-amino-N-[1-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]dodecanamide

12-amino-N-[1-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]dodecanamide (PubChem CID 142019154) has the molecular formula C36H55N7O5 and a molecular weight of 665.88 g/mol. Its IUPAC name is 12-amino-N-[1-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]dodecanamide.

Molecular Properties

• Compound Name: 12-amino-N-[1-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]dodecanamide
• PubChem CID: 142019154
• Molecular Formula: C36H55N7O5
• Molecular Weight: 665.88 g/mol
• Exact Mass: 665.43
• IUPAC Name: 12-amino-N-[1-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]dodecanamide
• SMILES: NCCCCCCCCCCCC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCC(=O)NC(C=O)CCCN=C(N)N
• InChI: InChI=1S/C36H55N7O5/c37-22-12-7-5-3-1-2-4-6-11-17-33(45)43-32(24-28-18-20-31(21-19-28)48-27-29-14-9-8-10-15-29)35(47)41-25-34(46)42-30(26-44)16-13-23-40-36(38)39/h8-10,14-15,18-21,26,30,32H,1-7,11-13,16-17,22-25,27,37H2,(H,41,47)(H,42,46)(H,43,45)(H4,38,39,40)
• InChIKey: JSLBJYPIJAHDLI-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 204.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.88
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-amino-N-[1-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]dodecanamide?

The IUPAC name of 12-amino-N-[1-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]dodecanamide (CID 142019154) is 12-amino-N-[1-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]dodecanamide.

What is the SMILES notation for 12-amino-N-[1-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]dodecanamide?

The canonical SMILES for 12-amino-N-[1-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]dodecanamide is NCCCCCCCCCCCC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCC(=O)NC(C=O)CCCN=C(N)N.

What is the InChIKey of 12-amino-N-[1-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]dodecanamide?

The InChIKey is JSLBJYPIJAHDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N7O5/c37-22-12-7-5-3-1-2-4-6-11-17-33(45)43-32(24-28-18-20-31(21-19-28)48-27-29-14-9-8-10-15-29)35(47)41-25-34(46)42-30(26-44)16-13-23-40-36(38)39/h8-10,14-15,18-21,26,30,32H,1-7,11-13,16-17,22-25,27,37H2,(H,41,47)(H,42,46)(H,43,45)(H4,38,39,40).

What are the key properties of 12-amino-N-[1-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]dodecanamide?

12-amino-N-[1-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]dodecanamide has a molecular weight of 665.88 g/mol, XLogP of 3.01, 26 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-amino-N-[1-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]dodecanamide is sourced from PubChem (CID 142019154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).