1-[(5S)-5-[(4-butan-2-ylphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea

C39H44N6O4 — CID 118929408

About 1-[(5S)-5-[(4-butan-2-ylphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea

1-[(5S)-5-[(4-butan-2-ylphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 118929408) has the molecular formula C39H44N6O4 and a molecular weight of 660.82 g/mol. Its IUPAC name is 1-[(5S)-5-[(4-butan-2-ylphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(5S)-5-[(4-butan-2-ylphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea
• PubChem CID: 118929408
• Molecular Formula: C39H44N6O4
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.34
• IUPAC Name: 1-[(5S)-5-[(4-butan-2-ylphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea
• SMILES: CCC(C)c1ccc(C[C@@H]2NC(=O)CN(N(CC#N)C(=O)NCc3ccc(OC)cc3)CCN(Cc3cccc4ccccc34)C2=O)cc1
• InChI: InChI=1S/C39H44N6O4/c1-4-28(2)31-16-12-29(13-17-31)24-36-38(47)43(26-33-10-7-9-32-8-5-6-11-35(32)33)22-23-44(27-37(46)42-36)45(21-20-40)39(48)41-25-30-14-18-34(49-3)19-15-30/h5-19,28,36H,4,21-27H2,1-3H3,(H,41,48)(H,42,46)/t28?,36-/m0/s1
• InChIKey: ZUSBSMRJADRHSK-NPJBGSGMSA-N
• XLogP: 5.38
• TPSA: 118.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.82
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-[(4-butan-2-ylphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea?

The IUPAC name of 1-[(5S)-5-[(4-butan-2-ylphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea (CID 118929408) is 1-[(5S)-5-[(4-butan-2-ylphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea.

What is the SMILES notation for 1-[(5S)-5-[(4-butan-2-ylphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea?

The canonical SMILES for 1-[(5S)-5-[(4-butan-2-ylphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea is CCC(C)c1ccc(C[C@@H]2NC(=O)CN(N(CC#N)C(=O)NCc3ccc(OC)cc3)CCN(Cc3cccc4ccccc34)C2=O)cc1.

What is the InChIKey of 1-[(5S)-5-[(4-butan-2-ylphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea?

The InChIKey is ZUSBSMRJADRHSK-NPJBGSGMSA-N. The full InChI is InChI=1S/C39H44N6O4/c1-4-28(2)31-16-12-29(13-17-31)24-36-38(47)43(26-33-10-7-9-32-8-5-6-11-35(32)33)22-23-44(27-37(46)42-36)45(21-20-40)39(48)41-25-30-14-18-34(49-3)19-15-30/h5-19,28,36H,4,21-27H2,1-3H3,(H,41,48)(H,42,46)/t28?,36-/m0/s1.

What are the key properties of 1-[(5S)-5-[(4-butan-2-ylphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea?

1-[(5S)-5-[(4-butan-2-ylphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 660.82 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S)-5-[(4-butan-2-ylphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-1,4,7-triazonan-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 118929408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).