methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate

C31H61N5O4 — CID 139812041

About methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate

methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate (PubChem CID 139812041) has the molecular formula C31H61N5O4 and a molecular weight of 567.86 g/mol. Its IUPAC name is methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate
• PubChem CID: 139812041
• Molecular Formula: C31H61N5O4
• Molecular Weight: 567.86 g/mol
• Exact Mass: 567.47
• IUPAC Name: methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)OC
• InChI: InChI=1S/C31H61N5O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(37)35-27(24-25(2)3)29(38)36-26(30(39)40-4)21-20-23-34-31(32)33/h25-27H,5-24H2,1-4H3,(H,35,37)(H,36,38)(H4,32,33,34)/t26-,27-/m0/s1
• InChIKey: MWMJMUPMMSTMSK-SVBPBHIXSA-N
• XLogP: 5.49
• TPSA: 148.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.86
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
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 methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate?

The IUPAC name of methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate (CID 139812041) is methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate.

What is the SMILES notation for methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate?

The canonical SMILES for methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)OC.

What is the InChIKey of methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate?

The InChIKey is MWMJMUPMMSTMSK-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H61N5O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(37)35-27(24-25(2)3)29(38)36-26(30(39)40-4)21-20-23-34-31(32)33/h25-27H,5-24H2,1-4H3,(H,35,37)(H,36,38)(H4,32,33,34)/t26-,27-/m0/s1.

What are the key properties of methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate?

methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate has a molecular weight of 567.86 g/mol, XLogP of 5.49, 26 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate is sourced from PubChem (CID 139812041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).