16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid

C39H73N7O10S — CID 167032951

About 16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid

16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid (PubChem CID 167032951) has the molecular formula C39H73N7O10S and a molecular weight of 832.12 g/mol. Its IUPAC name is 16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
• PubChem CID: 167032951
• Molecular Formula: C39H73N7O10S
• Molecular Weight: 832.12 g/mol
• Exact Mass: 831.51
• IUPAC Name: 16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
• SMILES: N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCCCC[C@H](N)C(=O)NCCCC[C@H](NS)C(=O)O
• InChI: InChI=1S/C39H73N7O10S/c40-29(36(51)43-27-17-14-20-30(41)37(52)44-28-18-15-21-32(46-57)39(55)56)19-13-16-26-42-33(47)25-24-31(38(53)54)45-34(48)22-11-9-7-5-3-1-2-4-6-8-10-12-23-35(49)50/h29-32,46,57H,1-28,40-41H2,(H,42,47)(H,43,51)(H,44,52)(H,45,48)(H,49,50)(H,53,54)(H,55,56)/t29-,30-,31-,32-/m0/s1
• InChIKey: SYYVDASHUJPOSP-YDPTYEFTSA-N
• XLogP: 3.28
• TPSA: 292.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.12
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The IUPAC name of 16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid (CID 167032951) is 16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid.

What is the SMILES notation for 16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid is N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCCCC[C@H](N)C(=O)NCCCC[C@H](NS)C(=O)O.

What is the InChIKey of 16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The InChIKey is SYYVDASHUJPOSP-YDPTYEFTSA-N. The full InChI is InChI=1S/C39H73N7O10S/c40-29(36(51)43-27-17-14-20-30(41)37(52)44-28-18-15-21-32(46-57)39(55)56)19-13-16-26-42-33(47)25-24-31(38(53)54)45-34(48)22-11-9-7-5-3-1-2-4-6-8-10-12-23-35(49)50/h29-32,46,57H,1-28,40-41H2,(H,42,47)(H,43,51)(H,44,52)(H,45,48)(H,49,50)(H,53,54)(H,55,56)/t29-,30-,31-,32-/m0/s1.

What are the key properties of 16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid has a molecular weight of 832.12 g/mol, XLogP of 3.28, 39 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid is sourced from PubChem (CID 167032951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).