(2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid

C42H70N2O15 — CID 158691395

About (2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid

(2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid (PubChem CID 158691395) has the molecular formula C42H70N2O15 and a molecular weight of 843.02 g/mol. Its IUPAC name is (2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid.

Molecular Properties

• Compound Name: (2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid
• PubChem CID: 158691395
• Molecular Formula: C42H70N2O15
• Molecular Weight: 843.02 g/mol
• Exact Mass: 842.48
• IUPAC Name: (2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid
• SMILES: CC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C42H70N2O15/c1-31(45)20-21-32(40(52)53)29-34(47)23-25-36(42(56)57)44-38(49)30-59-28-27-58-26-16-17-33(46)22-24-35(41(54)55)43-37(48)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-39(50)51/h32,35-36H,2-30H2,1H3,(H,43,48)(H,44,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/t32-,35+,36+/m1/s1
• InChIKey: DUTNNOSCQRCZLS-GRGGVALCSA-N
• XLogP: 5.42
• TPSA: 277.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 42
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	843.02
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid?

The IUPAC name of (2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid (CID 158691395) is (2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid.

What is the SMILES notation for (2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid?

The canonical SMILES for (2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid is CC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid?

The InChIKey is DUTNNOSCQRCZLS-GRGGVALCSA-N. The full InChI is InChI=1S/C42H70N2O15/c1-31(45)20-21-32(40(52)53)29-34(47)23-25-36(42(56)57)44-38(49)30-59-28-27-58-26-16-17-33(46)22-24-35(41(54)55)43-37(48)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-39(50)51/h32,35-36H,2-30H2,1H3,(H,43,48)(H,44,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/t32-,35+,36+/m1/s1.

What are the key properties of (2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid?

(2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid has a molecular weight of 843.02 g/mol, XLogP of 5.42, 42 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid is sourced from PubChem (CID 158691395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).