methyl (4S)-7-(diaminomethylideneamino)-4-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]heptanoate

C26H43N5O5 — CID 139479730

About methyl (4S)-7-(diaminomethylideneamino)-4-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]heptanoate

methyl (4S)-7-(diaminomethylideneamino)-4-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]heptanoate (PubChem CID 139479730) has the molecular formula C26H43N5O5 and a molecular weight of 505.66 g/mol. Its IUPAC name is methyl (4S)-7-(diaminomethylideneamino)-4-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]heptanoate.

Molecular Properties

• Compound Name: methyl (4S)-7-(diaminomethylideneamino)-4-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]heptanoate
• PubChem CID: 139479730
• Molecular Formula: C26H43N5O5
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.33
• IUPAC Name: methyl (4S)-7-(diaminomethylideneamino)-4-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]heptanoate
• SMILES: CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)CCC(=O)OC
• InChI: InChI=1S/C26H43N5O5/c1-3-4-5-6-7-10-23(33)31-22(18-19-11-14-21(32)15-12-19)25(35)30-20(13-16-24(34)36-2)9-8-17-29-26(27)28/h11-12,14-15,20,22,32H,3-10,13,16-18H2,1-2H3,(H,30,35)(H,31,33)(H4,27,28,29)/t20-,22-/m0/s1
• InChIKey: SSULRIWULWPFOD-UNMCSNQZSA-N
• XLogP: 2.27
• TPSA: 169.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl (4S)-7-(diaminomethylideneamino)-4-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]heptanoate?

The IUPAC name of methyl (4S)-7-(diaminomethylideneamino)-4-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]heptanoate (CID 139479730) is methyl (4S)-7-(diaminomethylideneamino)-4-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]heptanoate.

What is the SMILES notation for methyl (4S)-7-(diaminomethylideneamino)-4-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]heptanoate?

The canonical SMILES for methyl (4S)-7-(diaminomethylideneamino)-4-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]heptanoate is CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)CCC(=O)OC.

What is the InChIKey of methyl (4S)-7-(diaminomethylideneamino)-4-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]heptanoate?

The InChIKey is SSULRIWULWPFOD-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H43N5O5/c1-3-4-5-6-7-10-23(33)31-22(18-19-11-14-21(32)15-12-19)25(35)30-20(13-16-24(34)36-2)9-8-17-29-26(27)28/h11-12,14-15,20,22,32H,3-10,13,16-18H2,1-2H3,(H,30,35)(H,31,33)(H4,27,28,29)/t20-,22-/m0/s1.

What are the key properties of methyl (4S)-7-(diaminomethylideneamino)-4-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]heptanoate?

methyl (4S)-7-(diaminomethylideneamino)-4-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]heptanoate has a molecular weight of 505.66 g/mol, XLogP of 2.27, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-7-(diaminomethylideneamino)-4-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]heptanoate is sourced from PubChem (CID 139479730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).