(2S)-2-acetamido-N-[(4S)-1-(diaminomethylideneamino)-5-oxohenicosan-4-yl]-3-(4-hydroxyphenyl)propanamide

C33H57N5O4 — CID 42641865

About (2S)-2-acetamido-N-[(4S)-1-(diaminomethylideneamino)-5-oxohenicosan-4-yl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-acetamido-N-[(4S)-1-(diaminomethylideneamino)-5-oxohenicosan-4-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 42641865) has the molecular formula C33H57N5O4 and a molecular weight of 587.85 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(4S)-1-(diaminomethylideneamino)-5-oxohenicosan-4-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(4S)-1-(diaminomethylideneamino)-5-oxohenicosan-4-yl]-3-(4-hydroxyphenyl)propanamide
• PubChem CID: 42641865
• Molecular Formula: C33H57N5O4
• Molecular Weight: 587.85 g/mol
• Exact Mass: 587.44
• IUPAC Name: (2S)-2-acetamido-N-[(4S)-1-(diaminomethylideneamino)-5-oxohenicosan-4-yl]-3-(4-hydroxyphenyl)propanamide
• SMILES: CCCCCCCCCCCCCCCCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
• InChI: InChI=1S/C33H57N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-31(41)29(18-17-24-36-33(34)35)38-32(42)30(37-26(2)39)25-27-20-22-28(40)23-21-27/h20-23,29-30,40H,3-19,24-25H2,1-2H3,(H,37,39)(H,38,42)(H4,34,35,36)/t29-,30-/m0/s1
• InChIKey: HIHMKXDKKLVVQH-KYJUHHDHSA-N
• XLogP: 5.42
• TPSA: 159.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.85
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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 (2S)-2-acetamido-N-[(4S)-1-(diaminomethylideneamino)-5-oxohenicosan-4-yl]-3-(4-hydroxyphenyl)propanamide?

The IUPAC name of (2S)-2-acetamido-N-[(4S)-1-(diaminomethylideneamino)-5-oxohenicosan-4-yl]-3-(4-hydroxyphenyl)propanamide (CID 42641865) is (2S)-2-acetamido-N-[(4S)-1-(diaminomethylideneamino)-5-oxohenicosan-4-yl]-3-(4-hydroxyphenyl)propanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(4S)-1-(diaminomethylideneamino)-5-oxohenicosan-4-yl]-3-(4-hydroxyphenyl)propanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(4S)-1-(diaminomethylideneamino)-5-oxohenicosan-4-yl]-3-(4-hydroxyphenyl)propanamide is CCCCCCCCCCCCCCCCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O.

What is the InChIKey of (2S)-2-acetamido-N-[(4S)-1-(diaminomethylideneamino)-5-oxohenicosan-4-yl]-3-(4-hydroxyphenyl)propanamide?

The InChIKey is HIHMKXDKKLVVQH-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H57N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-31(41)29(18-17-24-36-33(34)35)38-32(42)30(37-26(2)39)25-27-20-22-28(40)23-21-27/h20-23,29-30,40H,3-19,24-25H2,1-2H3,(H,37,39)(H,38,42)(H4,34,35,36)/t29-,30-/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(4S)-1-(diaminomethylideneamino)-5-oxohenicosan-4-yl]-3-(4-hydroxyphenyl)propanamide?

(2S)-2-acetamido-N-[(4S)-1-(diaminomethylideneamino)-5-oxohenicosan-4-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 587.85 g/mol, XLogP of 5.42, 25 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(4S)-1-(diaminomethylideneamino)-5-oxohenicosan-4-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 42641865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).