20-[[(1S)-4-[[(3S)-1-amino-5-carboxy-2-oxopentan-3-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid

C31H55N3O9 — CID 122549492

About 20-[[(1S)-4-[[(3S)-1-amino-5-carboxy-2-oxopentan-3-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid

20-[[(1S)-4-[[(3S)-1-amino-5-carboxy-2-oxopentan-3-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid (PubChem CID 122549492) has the molecular formula C31H55N3O9 and a molecular weight of 613.79 g/mol. Its IUPAC name is 20-[[(1S)-4-[[(3S)-1-amino-5-carboxy-2-oxopentan-3-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[[(1S)-4-[[(3S)-1-amino-5-carboxy-2-oxopentan-3-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
• PubChem CID: 122549492
• Molecular Formula: C31H55N3O9
• Molecular Weight: 613.79 g/mol
• Exact Mass: 613.39
• IUPAC Name: 20-[[(1S)-4-[[(3S)-1-amino-5-carboxy-2-oxopentan-3-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
• SMILES: NCC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C31H55N3O9/c32-23-26(35)24(20-22-30(40)41)33-28(37)21-19-25(31(42)43)34-27(36)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-29(38)39/h24-25H,1-23,32H2,(H,33,37)(H,34,36)(H,38,39)(H,40,41)(H,42,43)/t24-,25-/m0/s1
• InChIKey: CBTDABRHCYEKLT-DQEYMECFSA-N
• XLogP: 4.32
• TPSA: 213.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.79
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-[[(1S)-4-[[(3S)-1-amino-5-carboxy-2-oxopentan-3-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid?

The IUPAC name of 20-[[(1S)-4-[[(3S)-1-amino-5-carboxy-2-oxopentan-3-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid (CID 122549492) is 20-[[(1S)-4-[[(3S)-1-amino-5-carboxy-2-oxopentan-3-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid.

What is the SMILES notation for 20-[[(1S)-4-[[(3S)-1-amino-5-carboxy-2-oxopentan-3-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[[(1S)-4-[[(3S)-1-amino-5-carboxy-2-oxopentan-3-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid is NCC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 20-[[(1S)-4-[[(3S)-1-amino-5-carboxy-2-oxopentan-3-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid?

The InChIKey is CBTDABRHCYEKLT-DQEYMECFSA-N. The full InChI is InChI=1S/C31H55N3O9/c32-23-26(35)24(20-22-30(40)41)33-28(37)21-19-25(31(42)43)34-27(36)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-29(38)39/h24-25H,1-23,32H2,(H,33,37)(H,34,36)(H,38,39)(H,40,41)(H,42,43)/t24-,25-/m0/s1.

What are the key properties of 20-[[(1S)-4-[[(3S)-1-amino-5-carboxy-2-oxopentan-3-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid?

20-[[(1S)-4-[[(3S)-1-amino-5-carboxy-2-oxopentan-3-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid has a molecular weight of 613.79 g/mol, XLogP of 4.32, 30 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[(1S)-4-[[(3S)-1-amino-5-carboxy-2-oxopentan-3-yl]amino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 122549492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).