(2S)-5-[2-[2-[2-[2-[2-[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid

C23H40N4O12 — CID 171545693

About (2S)-5-[2-[2-[2-[2-[2-[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid

(2S)-5-[2-[2-[2-[2-[2-[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid (PubChem CID 171545693) has the molecular formula C23H40N4O12 and a molecular weight of 564.59 g/mol. Its IUPAC name is (2S)-5-[2-[2-[2-[2-[2-[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[2-[2-[2-[2-[2-[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid
• PubChem CID: 171545693
• Molecular Formula: C23H40N4O12
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.26
• IUPAC Name: (2S)-5-[2-[2-[2-[2-[2-[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid
• SMILES: CN[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NC(C=O)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C23H40N4O12/c1-24-18(23(34)35)3-4-19(29)25-6-8-36-10-12-38-15-20(30)26-7-9-37-11-13-39-16-21(31)27-17(14-28)2-5-22(32)33/h14,17-18,24H,2-13,15-16H2,1H3,(H,25,29)(H,26,30)(H,27,31)(H,32,33)(H,34,35)/t17?,18-/m0/s1
• InChIKey: SGPTWBRAHDQJFA-ZVAWYAOSSA-N
• XLogP: -2.71
• TPSA: 227.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-[2-[2-[2-[2-[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[2-[2-[2-[2-[2-[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid (CID 171545693) is (2S)-5-[2-[2-[2-[2-[2-[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[2-[2-[2-[2-[2-[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[2-[2-[2-[2-[2-[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid is CN[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NC(C=O)CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-5-[2-[2-[2-[2-[2-[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid?

The InChIKey is SGPTWBRAHDQJFA-ZVAWYAOSSA-N. The full InChI is InChI=1S/C23H40N4O12/c1-24-18(23(34)35)3-4-19(29)25-6-8-36-10-12-38-15-20(30)26-7-9-37-11-13-39-16-21(31)27-17(14-28)2-5-22(32)33/h14,17-18,24H,2-13,15-16H2,1H3,(H,25,29)(H,26,30)(H,27,31)(H,32,33)(H,34,35)/t17?,18-/m0/s1.

What are the key properties of (2S)-5-[2-[2-[2-[2-[2-[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid?

(2S)-5-[2-[2-[2-[2-[2-[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid has a molecular weight of 564.59 g/mol, XLogP of -2.71, 26 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[2-[2-[2-[2-[2-[2-[(4-carboxy-1-oxobutan-2-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 171545693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).