(2S)-2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentylcarbamoyloxy]pentanedioic acid

C27H49N3O13 — CID 155616791

About (2S)-2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentylcarbamoyloxy]pentanedioic acid

(2S)-2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentylcarbamoyloxy]pentanedioic acid (PubChem CID 155616791) has the molecular formula C27H49N3O13 and a molecular weight of 623.70 g/mol. Its IUPAC name is (2S)-2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentylcarbamoyloxy]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentylcarbamoyloxy]pentanedioic acid
• PubChem CID: 155616791
• Molecular Formula: C27H49N3O13
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.33
• IUPAC Name: (2S)-2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentylcarbamoyloxy]pentanedioic acid
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCOCCOCCC(=O)NCCCCCNC(=O)O[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C27H49N3O13/c1-27(2,3)43-26(37)30-12-14-39-16-18-41-20-19-40-17-15-38-13-9-22(31)28-10-5-4-6-11-29-25(36)42-21(24(34)35)7-8-23(32)33/h21H,4-20H2,1-3H3,(H,28,31)(H,29,36)(H,30,37)(H,32,33)(H,34,35)/t21-/m0/s1
• InChIKey: YTZCAYZDDOPALI-NRFANRHFSA-N
• XLogP: 1.30
• TPSA: 217.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	5
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 (2S)-2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentylcarbamoyloxy]pentanedioic acid?

The IUPAC name of (2S)-2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentylcarbamoyloxy]pentanedioic acid (CID 155616791) is (2S)-2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentylcarbamoyloxy]pentanedioic acid.

What is the SMILES notation for (2S)-2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentylcarbamoyloxy]pentanedioic acid?

The canonical SMILES for (2S)-2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentylcarbamoyloxy]pentanedioic acid is CC(C)(C)OC(=O)NCCOCCOCCOCCOCCC(=O)NCCCCCNC(=O)O[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentylcarbamoyloxy]pentanedioic acid?

The InChIKey is YTZCAYZDDOPALI-NRFANRHFSA-N. The full InChI is InChI=1S/C27H49N3O13/c1-27(2,3)43-26(37)30-12-14-39-16-18-41-20-19-40-17-15-38-13-9-22(31)28-10-5-4-6-11-29-25(36)42-21(24(34)35)7-8-23(32)33/h21H,4-20H2,1-3H3,(H,28,31)(H,29,36)(H,30,37)(H,32,33)(H,34,35)/t21-/m0/s1.

What are the key properties of (2S)-2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentylcarbamoyloxy]pentanedioic acid?

(2S)-2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentylcarbamoyloxy]pentanedioic acid has a molecular weight of 623.70 g/mol, XLogP of 1.30, 26 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentylcarbamoyloxy]pentanedioic acid is sourced from PubChem (CID 155616791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).