16-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-5-amino-6-oxoheptyl]amino]-1-carboxy-4-hydroxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid

C50H89N7O19 — CID 139387584

About 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-5-amino-6-oxoheptyl]amino]-1-carboxy-4-hydroxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid

16-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-5-amino-6-oxoheptyl]amino]-1-carboxy-4-hydroxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid (PubChem CID 139387584) has the molecular formula C50H89N7O19 and a molecular weight of 1092.29 g/mol. Its IUPAC name is 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-5-amino-6-oxoheptyl]amino]-1-carboxy-4-hydroxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-5-amino-6-oxoheptyl]amino]-1-carboxy-4-hydroxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
• PubChem CID: 139387584
• Molecular Formula: C50H89N7O19
• Molecular Weight: 1092.29 g/mol
• Exact Mass: 1091.62
• IUPAC Name: 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-5-amino-6-oxoheptyl]amino]-1-carboxy-4-hydroxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
• SMILES: CC(=O)[C@@H](N)CCCCNC(O)CC[C@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C50H89N7O19/c1-36(58)37(51)16-14-15-25-52-41(59)22-19-39(49(69)70)56-44(62)24-21-40(50(71)72)57-46(64)35-76-33-31-74-29-27-54-45(63)34-75-32-30-73-28-26-53-42(60)23-20-38(48(67)68)55-43(61)17-12-10-8-6-4-2-3-5-7-9-11-13-18-47(65)66/h37-41,52,59H,2-35,51H2,1H3,(H,53,60)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)/t37-,38-,39-,40-,41?/m0/s1
• InChIKey: UECLILZGQYZGKC-FVFVQWOMSA-N
• XLogP: 0.87
• TPSA: 406.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 53
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.29
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

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 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-5-amino-6-oxoheptyl]amino]-1-carboxy-4-hydroxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The IUPAC name of 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-5-amino-6-oxoheptyl]amino]-1-carboxy-4-hydroxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid (CID 139387584) is 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-5-amino-6-oxoheptyl]amino]-1-carboxy-4-hydroxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid.

What is the SMILES notation for 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-5-amino-6-oxoheptyl]amino]-1-carboxy-4-hydroxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-5-amino-6-oxoheptyl]amino]-1-carboxy-4-hydroxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid is CC(=O)[C@@H](N)CCCCNC(O)CC[C@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-5-amino-6-oxoheptyl]amino]-1-carboxy-4-hydroxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The InChIKey is UECLILZGQYZGKC-FVFVQWOMSA-N. The full InChI is InChI=1S/C50H89N7O19/c1-36(58)37(51)16-14-15-25-52-41(59)22-19-39(49(69)70)56-44(62)24-21-40(50(71)72)57-46(64)35-76-33-31-74-29-27-54-45(63)34-75-32-30-73-28-26-53-42(60)23-20-38(48(67)68)55-43(61)17-12-10-8-6-4-2-3-5-7-9-11-13-18-47(65)66/h37-41,52,59H,2-35,51H2,1H3,(H,53,60)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)/t37-,38-,39-,40-,41?/m0/s1.

What are the key properties of 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-5-amino-6-oxoheptyl]amino]-1-carboxy-4-hydroxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

16-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-5-amino-6-oxoheptyl]amino]-1-carboxy-4-hydroxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid has a molecular weight of 1092.29 g/mol, XLogP of 0.87, 53 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-5-amino-6-oxoheptyl]amino]-1-carboxy-4-hydroxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid is sourced from PubChem (CID 139387584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).