(2S)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1,1-diethoxy-4-methylpentan-2-yl]pentanediamide

C31H59N5O8 — CID 132604151

About (2S)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1,1-diethoxy-4-methylpentan-2-yl]pentanediamide

(2S)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1,1-diethoxy-4-methylpentan-2-yl]pentanediamide (PubChem CID 132604151) has the molecular formula C31H59N5O8 and a molecular weight of 629.84 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1,1-diethoxy-4-methylpentan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1,1-diethoxy-4-methylpentan-2-yl]pentanediamide
• PubChem CID: 132604151
• Molecular Formula: C31H59N5O8
• Molecular Weight: 629.84 g/mol
• Exact Mass: 629.44
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1,1-diethoxy-4-methylpentan-2-yl]pentanediamide
• SMILES: CCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(OCC)OCC
• InChI: InChI=1S/C31H59N5O8/c1-6-9-10-11-12-13-14-15-22(37)19-28(40)34-24(20-27(33)39)30(42)35-23(16-17-26(32)38)29(41)36-25(18-21(4)5)31(43-7-2)44-8-3/h21-25,31,37H,6-20H2,1-5H3,(H2,32,38)(H2,33,39)(H,34,40)(H,35,42)(H,36,41)/t22-,23+,24+,25+/m1/s1
• InChIKey: OJBDHOYQAGOQRE-ROHNOIKCSA-N
• XLogP: 1.92
• TPSA: 212.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.84
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1,1-diethoxy-4-methylpentan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1,1-diethoxy-4-methylpentan-2-yl]pentanediamide (CID 132604151) is (2S)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1,1-diethoxy-4-methylpentan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1,1-diethoxy-4-methylpentan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1,1-diethoxy-4-methylpentan-2-yl]pentanediamide is CCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(OCC)OCC.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1,1-diethoxy-4-methylpentan-2-yl]pentanediamide?

The InChIKey is OJBDHOYQAGOQRE-ROHNOIKCSA-N. The full InChI is InChI=1S/C31H59N5O8/c1-6-9-10-11-12-13-14-15-22(37)19-28(40)34-24(20-27(33)39)30(42)35-23(16-17-26(32)38)29(41)36-25(18-21(4)5)31(43-7-2)44-8-3/h21-25,31,37H,6-20H2,1-5H3,(H2,32,38)(H2,33,39)(H,34,40)(H,35,42)(H,36,41)/t22-,23+,24+,25+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1,1-diethoxy-4-methylpentan-2-yl]pentanediamide?

(2S)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1,1-diethoxy-4-methylpentan-2-yl]pentanediamide has a molecular weight of 629.84 g/mol, XLogP of 1.92, 27 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1,1-diethoxy-4-methylpentan-2-yl]pentanediamide is sourced from PubChem (CID 132604151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).