(2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid

C27H45N3O11 — CID 58038802

About (2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 58038802) has the molecular formula C27H45N3O11 and a molecular weight of 587.67 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 58038802
• Molecular Formula: C27H45N3O11
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.31
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: CCCCC(CC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C27H45N3O11/c1-2-3-10-18(24(35)36)17-19(31)11-6-4-5-7-13-22(32)28-16-9-8-12-20(25(37)38)29-27(41)30-21(26(39)40)14-15-23(33)34/h18,20-21H,2-17H2,1H3,(H,28,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H2,29,30,41)/t18?,20-,21-/m0/s1
• InChIKey: IVEJITNLNKCFLF-LLQWEQGGSA-N
• XLogP: 2.53
• TPSA: 236.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid (CID 58038802) is (2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid is CCCCC(CC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is IVEJITNLNKCFLF-LLQWEQGGSA-N. The full InChI is InChI=1S/C27H45N3O11/c1-2-3-10-18(24(35)36)17-19(31)11-6-4-5-7-13-22(32)28-16-9-8-12-20(25(37)38)29-27(41)30-21(26(39)40)14-15-23(33)34/h18,20-21H,2-17H2,1H3,(H,28,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H2,29,30,41)/t18?,20-,21-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 587.67 g/mol, XLogP of 2.53, 25 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 58038802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).