17-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid

C45H80N6O15 — CID 89367824

About 17-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid

17-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid (PubChem CID 89367824) has the molecular formula C45H80N6O15 and a molecular weight of 945.16 g/mol. Its IUPAC name is 17-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid.

Molecular Properties

• Compound Name: 17-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid
• PubChem CID: 89367824
• Molecular Formula: C45H80N6O15
• Molecular Weight: 945.16 g/mol
• Exact Mass: 944.57
• IUPAC Name: 17-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid
• SMILES: C[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)CCCCCCCCCCCCCCCC(=O)O)C(N)=O
• InChI: InChI=1S/C45H80N6O15/c1-34(23-24-40(56)57)44(63)50-36(20-16-18-27-51(31-41(58)59)32-42(60)61)45(64)49-35(43(46)62)19-15-17-25-47-38(53)33-66-30-29-65-28-26-48-37(52)21-13-11-9-7-5-3-2-4-6-8-10-12-14-22-39(54)55/h34-36H,2-33H2,1H3,(H2,46,62)(H,47,53)(H,48,52)(H,49,64)(H,50,63)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t34-,35-,36-/m0/s1
• InChIKey: HPJKKZGFEDJAPU-KVBYWJEESA-N
• XLogP: 2.96
• TPSA: 330.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 46
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.16
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid?

The IUPAC name of 17-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid (CID 89367824) is 17-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid.

What is the SMILES notation for 17-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid?

The canonical SMILES for 17-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid is C[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)CCCCCCCCCCCCCCCC(=O)O)C(N)=O.

What is the InChIKey of 17-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid?

The InChIKey is HPJKKZGFEDJAPU-KVBYWJEESA-N. The full InChI is InChI=1S/C45H80N6O15/c1-34(23-24-40(56)57)44(63)50-36(20-16-18-27-51(31-41(58)59)32-42(60)61)45(64)49-35(43(46)62)19-15-17-25-47-38(53)33-66-30-29-65-28-26-48-37(52)21-13-11-9-7-5-3-2-4-6-8-10-12-14-22-39(54)55/h34-36H,2-33H2,1H3,(H2,46,62)(H,47,53)(H,48,52)(H,49,64)(H,50,63)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t34-,35-,36-/m0/s1.

What are the key properties of 17-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid?

17-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid has a molecular weight of 945.16 g/mol, XLogP of 2.96, 46 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid is sourced from PubChem (CID 89367824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).