(2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-(fluoroamino)-6-iodo-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C23H41FIN5O10 — CID 137436451

About (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-(fluoroamino)-6-iodo-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

(2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-(fluoroamino)-6-iodo-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 137436451) has the molecular formula C23H41FIN5O10 and a molecular weight of 693.51 g/mol. Its IUPAC name is (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-(fluoroamino)-6-iodo-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-(fluoroamino)-6-iodo-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 137436451
• Molecular Formula: C23H41FIN5O10
• Molecular Weight: 693.51 g/mol
• Exact Mass: 693.19
• IUPAC Name: (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-(fluoroamino)-6-iodo-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NF)C(=O)I)C(=O)O
• InChI: InChI=1S/C23H41FIN5O10/c24-30-18(22(25)34)3-1-2-6-27-20(32)15-39-13-12-38-10-8-29-21(33)16-40-14-11-37-9-7-28-19(31)5-4-17(26)23(35)36/h17-18,30H,1-16,26H2,(H,27,32)(H,28,31)(H,29,33)(H,35,36)/t17-,18-/m0/s1
• InChIKey: UJUPIHMOKFNMPS-ROUUACIJSA-N
• XLogP: -1.43
• TPSA: 216.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.51
LogP ≤ 5	-1.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-(fluoroamino)-6-iodo-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-(fluoroamino)-6-iodo-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 137436451) is (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-(fluoroamino)-6-iodo-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-(fluoroamino)-6-iodo-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-(fluoroamino)-6-iodo-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NF)C(=O)I)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-(fluoroamino)-6-iodo-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The InChIKey is UJUPIHMOKFNMPS-ROUUACIJSA-N. The full InChI is InChI=1S/C23H41FIN5O10/c24-30-18(22(25)34)3-1-2-6-27-20(32)15-39-13-12-38-10-8-29-21(33)16-40-14-11-37-9-7-28-19(31)5-4-17(26)23(35)36/h17-18,30H,1-16,26H2,(H,27,32)(H,28,31)(H,29,33)(H,35,36)/t17-,18-/m0/s1.

What are the key properties of (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-(fluoroamino)-6-iodo-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

(2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-(fluoroamino)-6-iodo-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 693.51 g/mol, XLogP of -1.43, 27 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-(fluoroamino)-6-iodo-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 137436451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).