16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-(methylamino)butanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid

C44H79N7O15 — CID 89367881

About 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-(methylamino)butanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid

16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-(methylamino)butanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid (PubChem CID 89367881) has the molecular formula C44H79N7O15 and a molecular weight of 946.15 g/mol. Its IUPAC name is 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-(methylamino)butanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-(methylamino)butanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
• PubChem CID: 89367881
• Molecular Formula: C44H79N7O15
• Molecular Weight: 946.15 g/mol
• Exact Mass: 945.56
• IUPAC Name: 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-(methylamino)butanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
• SMILES: CN[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O)C(N)=O
• InChI: InChI=1S/C44H79N7O15/c1-46-34(22-23-39(56)57)43(63)50-35(19-15-17-26-51(30-40(58)59)31-41(60)61)44(64)49-33(42(45)62)18-14-16-24-47-37(53)32-66-29-28-65-27-25-48-36(52)20-12-10-8-6-4-2-3-5-7-9-11-13-21-38(54)55/h33-35,46H,2-32H2,1H3,(H2,45,62)(H,47,53)(H,48,52)(H,49,64)(H,50,63)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t33-,34-,35-/m0/s1
• InChIKey: BAZSPFZYCWUHFO-IMKBVMFZSA-N
• XLogP: 1.52
• TPSA: 342.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 46
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.15
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-(methylamino)butanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

The IUPAC name of 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-(methylamino)butanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid (CID 89367881) is 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-(methylamino)butanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid.

What is the SMILES notation for 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-(methylamino)butanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-(methylamino)butanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid is CN[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O)C(N)=O.

What is the InChIKey of 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-(methylamino)butanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

The InChIKey is BAZSPFZYCWUHFO-IMKBVMFZSA-N. The full InChI is InChI=1S/C44H79N7O15/c1-46-34(22-23-39(56)57)43(63)50-35(19-15-17-26-51(30-40(58)59)31-41(60)61)44(64)49-33(42(45)62)18-14-16-24-47-37(53)32-66-29-28-65-27-25-48-36(52)20-12-10-8-6-4-2-3-5-7-9-11-13-21-38(54)55/h33-35,46H,2-32H2,1H3,(H2,45,62)(H,47,53)(H,48,52)(H,49,64)(H,50,63)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t33-,34-,35-/m0/s1.

What are the key properties of 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-(methylamino)butanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-(methylamino)butanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid has a molecular weight of 946.15 g/mol, XLogP of 1.52, 46 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-(methylamino)butanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid is sourced from PubChem (CID 89367881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).