N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide

C36H70N6O5 — CID 10129417

About N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide

N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide (PubChem CID 10129417) has the molecular formula C36H70N6O5 and a molecular weight of 666.99 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide
• PubChem CID: 10129417
• Molecular Formula: C36H70N6O5
• Molecular Weight: 666.99 g/mol
• Exact Mass: 666.54
• IUPAC Name: N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC
• InChI: InChI=1S/C36H70N6O5/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-23-31(43)41-30(25-27(3)4)35(46)42-33(28(5)7-2)36(47)39-26-32(44)40-29(34(38)45)22-20-21-24-37/h27-30,33H,6-26,37H2,1-5H3,(H2,38,45)(H,39,47)(H,40,44)(H,41,43)(H,42,46)/t28-,29-,30-,33-/m0/s1
• InChIKey: JEVJDTRMHBYRIX-ZGDGUDBWSA-N
• XLogP: 4.74
• TPSA: 185.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.99
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide?

The IUPAC name of N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide (CID 10129417) is N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide?

The canonical SMILES for N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC.

What is the InChIKey of N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide?

The InChIKey is JEVJDTRMHBYRIX-ZGDGUDBWSA-N. The full InChI is InChI=1S/C36H70N6O5/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-23-31(43)41-30(25-27(3)4)35(46)42-33(28(5)7-2)36(47)39-26-32(44)40-29(34(38)45)22-20-21-24-37/h27-30,33H,6-26,37H2,1-5H3,(H2,38,45)(H,39,47)(H,40,44)(H,41,43)(H,42,46)/t28-,29-,30-,33-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide?

N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide has a molecular weight of 666.99 g/mol, XLogP of 4.74, 30 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide is sourced from PubChem (CID 10129417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).