(2S)-2-[[(1S)-1-carboxy-4-[[8-[2-[2-[2-[2-(3,3-dimethylbutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid

C33H59N5O13 — CID 139318622

About (2S)-2-[[(1S)-1-carboxy-4-[[8-[2-[2-[2-[2-(3,3-dimethylbutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-4-[[8-[2-[2-[2-[2-(3,3-dimethylbutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 139318622) has the molecular formula C33H59N5O13 and a molecular weight of 733.86 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-4-[[8-[2-[2-[2-[2-(3,3-dimethylbutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-4-[[8-[2-[2-[2-[2-(3,3-dimethylbutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
• PubChem CID: 139318622
• Molecular Formula: C33H59N5O13
• Molecular Weight: 733.86 g/mol
• Exact Mass: 733.41
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-4-[[8-[2-[2-[2-[2-(3,3-dimethylbutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
• SMILES: CC(C)(C)CC(=O)NCCOCCOCCOCCNC(=O)CCCCCCCNC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C33H59N5O13/c1-33(2,3)23-28(41)36-16-18-50-20-22-51-21-19-49-17-15-35-26(39)9-7-5-4-6-8-14-34-27(40)12-10-24(30(44)45)37-32(48)38-25(31(46)47)11-13-29(42)43/h24-25H,4-23H2,1-3H3,(H,34,40)(H,35,39)(H,36,41)(H,42,43)(H,44,45)(H,46,47)(H2,37,38,48)/t24-,25-/m0/s1
• InChIKey: PNXNOJAHGUXIRW-DQEYMECFSA-N
• XLogP: 1.01
• TPSA: 268.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.86
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-4-[[8-[2-[2-[2-[2-(3,3-dimethylbutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-4-[[8-[2-[2-[2-[2-(3,3-dimethylbutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 139318622) is (2S)-2-[[(1S)-1-carboxy-4-[[8-[2-[2-[2-[2-(3,3-dimethylbutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-4-[[8-[2-[2-[2-[2-(3,3-dimethylbutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-4-[[8-[2-[2-[2-[2-(3,3-dimethylbutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid is CC(C)(C)CC(=O)NCCOCCOCCOCCNC(=O)CCCCCCCNC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-4-[[8-[2-[2-[2-[2-(3,3-dimethylbutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

The InChIKey is PNXNOJAHGUXIRW-DQEYMECFSA-N. The full InChI is InChI=1S/C33H59N5O13/c1-33(2,3)23-28(41)36-16-18-50-20-22-51-21-19-49-17-15-35-26(39)9-7-5-4-6-8-14-34-27(40)12-10-24(30(44)45)37-32(48)38-25(31(46)47)11-13-29(42)43/h24-25H,4-23H2,1-3H3,(H,34,40)(H,35,39)(H,36,41)(H,42,43)(H,44,45)(H,46,47)(H2,37,38,48)/t24-,25-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-4-[[8-[2-[2-[2-[2-(3,3-dimethylbutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-4-[[8-[2-[2-[2-[2-(3,3-dimethylbutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 733.86 g/mol, XLogP of 1.01, 31 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-4-[[8-[2-[2-[2-[2-(3,3-dimethylbutanoylamino)ethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 139318622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).