(2S)-2-[[(1S)-1-carboxy-5-[[7-[4-(2-hydroxy-2-methylcyclopropanecarbonyl)oxy-3,3,4-trimethylpentoxy]-7-methyloctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C34H59N3O12 — CID 146510771

About (2S)-2-[[(1S)-1-carboxy-5-[[7-[4-(2-hydroxy-2-methylcyclopropanecarbonyl)oxy-3,3,4-trimethylpentoxy]-7-methyloctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[7-[4-(2-hydroxy-2-methylcyclopropanecarbonyl)oxy-3,3,4-trimethylpentoxy]-7-methyloctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 146510771) has the molecular formula C34H59N3O12 and a molecular weight of 701.85 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[7-[4-(2-hydroxy-2-methylcyclopropanecarbonyl)oxy-3,3,4-trimethylpentoxy]-7-methyloctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[7-[4-(2-hydroxy-2-methylcyclopropanecarbonyl)oxy-3,3,4-trimethylpentoxy]-7-methyloctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 146510771
• Molecular Formula: C34H59N3O12
• Molecular Weight: 701.85 g/mol
• Exact Mass: 701.41
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[7-[4-(2-hydroxy-2-methylcyclopropanecarbonyl)oxy-3,3,4-trimethylpentoxy]-7-methyloctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: CC(C)(CCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OCCC(C)(C)C(C)(C)OC(=O)C1CC1(C)O
• InChI: InChI=1S/C34H59N3O12/c1-31(2,33(5,6)49-29(45)22-21-34(22,7)47)18-20-48-32(3,4)17-11-8-9-14-25(38)35-19-12-10-13-23(27(41)42)36-30(46)37-24(28(43)44)15-16-26(39)40/h22-24,47H,8-21H2,1-7H3,(H,35,38)(H,39,40)(H,41,42)(H,43,44)(H2,36,37,46)/t22?,23-,24-,34?/m0/s1
• InChIKey: RWULKQQYFFBVEP-VZUGFQGISA-N
• XLogP: 3.60
• TPSA: 237.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.85
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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-5-[[7-[4-(2-hydroxy-2-methylcyclopropanecarbonyl)oxy-3,3,4-trimethylpentoxy]-7-methyloctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[7-[4-(2-hydroxy-2-methylcyclopropanecarbonyl)oxy-3,3,4-trimethylpentoxy]-7-methyloctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 146510771) is (2S)-2-[[(1S)-1-carboxy-5-[[7-[4-(2-hydroxy-2-methylcyclopropanecarbonyl)oxy-3,3,4-trimethylpentoxy]-7-methyloctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[7-[4-(2-hydroxy-2-methylcyclopropanecarbonyl)oxy-3,3,4-trimethylpentoxy]-7-methyloctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[7-[4-(2-hydroxy-2-methylcyclopropanecarbonyl)oxy-3,3,4-trimethylpentoxy]-7-methyloctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is CC(C)(CCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OCCC(C)(C)C(C)(C)OC(=O)C1CC1(C)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[7-[4-(2-hydroxy-2-methylcyclopropanecarbonyl)oxy-3,3,4-trimethylpentoxy]-7-methyloctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is RWULKQQYFFBVEP-VZUGFQGISA-N. The full InChI is InChI=1S/C34H59N3O12/c1-31(2,33(5,6)49-29(45)22-21-34(22,7)47)18-20-48-32(3,4)17-11-8-9-14-25(38)35-19-12-10-13-23(27(41)42)36-30(46)37-24(28(43)44)15-16-26(39)40/h22-24,47H,8-21H2,1-7H3,(H,35,38)(H,39,40)(H,41,42)(H,43,44)(H2,36,37,46)/t22?,23-,24-,34?/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[7-[4-(2-hydroxy-2-methylcyclopropanecarbonyl)oxy-3,3,4-trimethylpentoxy]-7-methyloctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[[7-[4-(2-hydroxy-2-methylcyclopropanecarbonyl)oxy-3,3,4-trimethylpentoxy]-7-methyloctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 701.85 g/mol, XLogP of 3.60, 25 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[7-[4-(2-hydroxy-2-methylcyclopropanecarbonyl)oxy-3,3,4-trimethylpentoxy]-7-methyloctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 146510771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).