14-[[(1S)-4-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid

C46H81IN8O18 — CID 146575847

About 14-[[(1S)-4-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid

14-[[(1S)-4-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid (PubChem CID 146575847) has the molecular formula C46H81IN8O18 and a molecular weight of 1161.10 g/mol. Its IUPAC name is 14-[[(1S)-4-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid.

Molecular Properties

• Compound Name: 14-[[(1S)-4-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
• PubChem CID: 146575847
• Molecular Formula: C46H81IN8O18
• Molecular Weight: 1161.10 g/mol
• Exact Mass: 1160.47
• IUPAC Name: 14-[[(1S)-4-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)NI)C(N)=O
• InChI: InChI=1S/C46H81IN8O18/c1-32(56)42(43(48)64)54-44(65)33(55-47)14-12-13-21-49-39(60)30-72-28-27-71-25-23-51-40(61)31-73-29-26-70-24-22-50-36(57)19-17-34(45(66)67)53-38(59)20-18-35(46(68)69)52-37(58)15-10-8-6-4-2-3-5-7-9-11-16-41(62)63/h32-35,42,55-56H,2-31H2,1H3,(H2,48,64)(H,49,60)(H,50,57)(H,51,61)(H,52,58)(H,53,59)(H,54,65)(H,62,63)(H,66,67)(H,68,69)/t32-,33+,34+,35+,42+/m1/s1
• InChIKey: DICSHFRODLLLPY-BIMRCLPCSA-N
• XLogP: -0.30
• TPSA: 398.77 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 49
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.10
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[[(1S)-4-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid?

The IUPAC name of 14-[[(1S)-4-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid (CID 146575847) is 14-[[(1S)-4-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid.

What is the SMILES notation for 14-[[(1S)-4-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid?

The canonical SMILES for 14-[[(1S)-4-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)NI)C(N)=O.

What is the InChIKey of 14-[[(1S)-4-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid?

The InChIKey is DICSHFRODLLLPY-BIMRCLPCSA-N. The full InChI is InChI=1S/C46H81IN8O18/c1-32(56)42(43(48)64)54-44(65)33(55-47)14-12-13-21-49-39(60)30-72-28-27-71-25-23-51-40(61)31-73-29-26-70-24-22-50-36(57)19-17-34(45(66)67)53-38(59)20-18-35(46(68)69)52-37(58)15-10-8-6-4-2-3-5-7-9-11-16-41(62)63/h32-35,42,55-56H,2-31H2,1H3,(H2,48,64)(H,49,60)(H,50,57)(H,51,61)(H,52,58)(H,53,59)(H,54,65)(H,62,63)(H,66,67)(H,68,69)/t32-,33+,34+,35+,42+/m1/s1.

What are the key properties of 14-[[(1S)-4-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid?

14-[[(1S)-4-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid has a molecular weight of 1161.10 g/mol, XLogP of -0.30, 49 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[(1S)-4-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(iodoamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid is sourced from PubChem (CID 146575847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).