(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid

C30H54N8O5 — CID 172866680

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid (PubChem CID 172866680) has the molecular formula C30H54N8O5 and a molecular weight of 606.81 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid
• PubChem CID: 172866680
• Molecular Formula: C30H54N8O5
• Molecular Weight: 606.81 g/mol
• Exact Mass: 606.42
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C30H54N8O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(39)35-21-27(40)37-25(19-23-20-33-22-36-23)28(41)38-24(29(42)43)16-15-18-34-30(31)32/h20,22,24-25H,2-19,21H2,1H3,(H,33,36)(H,35,39)(H,37,40)(H,38,41)(H,42,43)(H4,31,32,34)/t24-,25-/m0/s1
• InChIKey: ZUPGXHPTESRXHA-DQEYMECFSA-N
• XLogP: 2.66
• TPSA: 217.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.81
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	7
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 (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid (CID 172866680) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid is CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid?

The InChIKey is ZUPGXHPTESRXHA-DQEYMECFSA-N. The full InChI is InChI=1S/C30H54N8O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(39)35-21-27(40)37-25(19-23-20-33-22-36-23)28(41)38-24(29(42)43)16-15-18-34-30(31)32/h20,22,24-25H,2-19,21H2,1H3,(H,33,36)(H,35,39)(H,37,40)(H,38,41)(H,42,43)(H4,31,32,34)/t24-,25-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid has a molecular weight of 606.81 g/mol, XLogP of 2.66, 26 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 172866680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).