14-[[4-[[(1S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid

C30H52N4O10 — CID 134495517

About 14-[[4-[[(1S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid

14-[[4-[[(1S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid (PubChem CID 134495517) has the molecular formula C30H52N4O10 and a molecular weight of 628.76 g/mol. Its IUPAC name is 14-[[4-[[(1S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid.

Molecular Properties

• Compound Name: 14-[[4-[[(1S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
• PubChem CID: 134495517
• Molecular Formula: C30H52N4O10
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.37
• IUPAC Name: 14-[[4-[[(1S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
• SMILES: N[C@H](C=O)CCCCNC(=O)CC[C@H](NC(=O)CCC(NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C30H52N4O10/c31-22(21-35)13-11-12-20-32-25(36)18-16-23(29(41)42)34-27(38)19-17-24(30(43)44)33-26(37)14-9-7-5-3-1-2-4-6-8-10-15-28(39)40/h21-24H,1-20,31H2,(H,32,36)(H,33,37)(H,34,38)(H,39,40)(H,41,42)(H,43,44)/t22-,23-,24?/m0/s1
• InChIKey: KSXPXAHFZRYVJK-NTZARQNWSA-N
• XLogP: 2.26
• TPSA: 242.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[[4-[[(1S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid?

The IUPAC name of 14-[[4-[[(1S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid (CID 134495517) is 14-[[4-[[(1S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid.

What is the SMILES notation for 14-[[4-[[(1S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid?

The canonical SMILES for 14-[[4-[[(1S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid is N[C@H](C=O)CCCCNC(=O)CC[C@H](NC(=O)CCC(NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 14-[[4-[[(1S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid?

The InChIKey is KSXPXAHFZRYVJK-NTZARQNWSA-N. The full InChI is InChI=1S/C30H52N4O10/c31-22(21-35)13-11-12-20-32-25(36)18-16-23(29(41)42)34-27(38)19-17-24(30(43)44)33-26(37)14-9-7-5-3-1-2-4-6-8-10-15-28(39)40/h21-24H,1-20,31H2,(H,32,36)(H,33,37)(H,34,38)(H,39,40)(H,41,42)(H,43,44)/t22-,23-,24?/m0/s1.

What are the key properties of 14-[[4-[[(1S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid?

14-[[4-[[(1S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid has a molecular weight of 628.76 g/mol, XLogP of 2.26, 29 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[4-[[(1S)-4-[[(5S)-5-amino-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid is sourced from PubChem (CID 134495517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).