hexadecan-7-yl (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate

C33H57N5O5 — CID 46833137

About hexadecan-7-yl (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate

hexadecan-7-yl (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate (PubChem CID 46833137) has the molecular formula C33H57N5O5 and a molecular weight of 603.85 g/mol. Its IUPAC name is hexadecan-7-yl (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

• Compound Name: hexadecan-7-yl (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
• PubChem CID: 46833137
• Molecular Formula: C33H57N5O5
• Molecular Weight: 603.85 g/mol
• Exact Mass: 603.44
• IUPAC Name: hexadecan-7-yl (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
• SMILES: CCCCCCCCCC(CCCCCC)OC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
• InChI: InChI=1S/C33H57N5O5/c1-4-6-8-10-11-12-14-17-28(16-13-9-7-5-2)43-32(42)29(18-15-23-36-33(34)35)38-31(41)30(37-25(3)39)24-26-19-21-27(40)22-20-26/h19-22,28-30,40H,4-18,23-24H2,1-3H3,(H,37,39)(H,38,41)(H4,34,35,36)/t28?,29-,30-/m0/s1
• InChIKey: QUZJNFSADPQABY-WYMOGZRNSA-N
• XLogP: 5.00
• TPSA: 169.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.85
LogP ≤ 5	5.00
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 hexadecan-7-yl (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate?

The IUPAC name of hexadecan-7-yl (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate (CID 46833137) is hexadecan-7-yl (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate.

What is the SMILES notation for hexadecan-7-yl (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate?

The canonical SMILES for hexadecan-7-yl (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate is CCCCCCCCCC(CCCCCC)OC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O.

What is the InChIKey of hexadecan-7-yl (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate?

The InChIKey is QUZJNFSADPQABY-WYMOGZRNSA-N. The full InChI is InChI=1S/C33H57N5O5/c1-4-6-8-10-11-12-14-17-28(16-13-9-7-5-2)43-32(42)29(18-15-23-36-33(34)35)38-31(41)30(37-25(3)39)24-26-19-21-27(40)22-20-26/h19-22,28-30,40H,4-18,23-24H2,1-3H3,(H,37,39)(H,38,41)(H4,34,35,36)/t28?,29-,30-/m0/s1.

What are the key properties of hexadecan-7-yl (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate?

hexadecan-7-yl (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate has a molecular weight of 603.85 g/mol, XLogP of 5.00, 24 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for hexadecan-7-yl (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 46833137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).