N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]icosanamide

C29H58N6O3 — CID 25198273

About N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]icosanamide

N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]icosanamide (PubChem CID 25198273) has the molecular formula C29H58N6O3 and a molecular weight of 538.82 g/mol. Its IUPAC name is N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]icosanamide.

Molecular Properties

• Compound Name: N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]icosanamide
• PubChem CID: 25198273
• Molecular Formula: C29H58N6O3
• Molecular Weight: 538.82 g/mol
• Exact Mass: 538.46
• IUPAC Name: N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]icosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NCCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C29H58N6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)33-24-22-27(37)35-25(28(30)38)20-19-23-34-29(31)32/h25H,2-24H2,1H3,(H2,30,38)(H,33,36)(H,35,37)(H4,31,32,34)/t25-/m0/s1
• InChIKey: JDXQRGRBXUOGIW-VWLOTQADSA-N
• XLogP: 4.56
• TPSA: 165.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 27
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.82
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

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 N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]icosanamide?

The IUPAC name of N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]icosanamide (CID 25198273) is N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]icosanamide.

What is the SMILES notation for N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]icosanamide?

The canonical SMILES for N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]icosanamide is CCCCCCCCCCCCCCCCCCCC(=O)NCCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]icosanamide?

The InChIKey is JDXQRGRBXUOGIW-VWLOTQADSA-N. The full InChI is InChI=1S/C29H58N6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(36)33-24-22-27(37)35-25(28(30)38)20-19-23-34-29(31)32/h25H,2-24H2,1H3,(H2,30,38)(H,33,36)(H,35,37)(H4,31,32,34)/t25-/m0/s1.

What are the key properties of N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]icosanamide?

N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]icosanamide has a molecular weight of 538.82 g/mol, XLogP of 4.56, 27 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]icosanamide is sourced from PubChem (CID 25198273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).