(2S)-2-[[(2S)-2-[4-[(2-fluoro-4-iodobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid

C20H24FIN4O9 — CID 155883784

About (2S)-2-[[(2S)-2-[4-[(2-fluoro-4-iodobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(2S)-2-[4-[(2-fluoro-4-iodobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid (PubChem CID 155883784) has the molecular formula C20H24FIN4O9 and a molecular weight of 610.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[4-[(2-fluoro-4-iodobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[4-[(2-fluoro-4-iodobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid
• PubChem CID: 155883784
• Molecular Formula: C20H24FIN4O9
• Molecular Weight: 610.33 g/mol
• Exact Mass: 610.06
• IUPAC Name: (2S)-2-[[(2S)-2-[4-[(2-fluoro-4-iodobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid
• SMILES: O=CO[C@@H](CNC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CCCNC(=O)c1ccc(I)cc1F
• InChI: InChI=1S/C20H24FIN4O9/c21-13-8-11(22)3-4-12(13)18(31)23-7-1-2-15(28)26-16(35-10-27)9-24-20(34)25-14(19(32)33)5-6-17(29)30/h3-4,8,10,14,16H,1-2,5-7,9H2,(H,23,31)(H,26,28)(H,29,30)(H,32,33)(H2,24,25,34)/t14-,16-/m0/s1
• InChIKey: YRCCIEOIQXXZQB-HOCLYGCPSA-N
• XLogP: 0.17
• TPSA: 200.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.33
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[4-[(2-fluoro-4-iodobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[4-[(2-fluoro-4-iodobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid (CID 155883784) is (2S)-2-[[(2S)-2-[4-[(2-fluoro-4-iodobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[4-[(2-fluoro-4-iodobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[4-[(2-fluoro-4-iodobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid is O=CO[C@@H](CNC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CCCNC(=O)c1ccc(I)cc1F.

What is the InChIKey of (2S)-2-[[(2S)-2-[4-[(2-fluoro-4-iodobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid?

The InChIKey is YRCCIEOIQXXZQB-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H24FIN4O9/c21-13-8-11(22)3-4-12(13)18(31)23-7-1-2-15(28)26-16(35-10-27)9-24-20(34)25-14(19(32)33)5-6-17(29)30/h3-4,8,10,14,16H,1-2,5-7,9H2,(H,23,31)(H,26,28)(H,29,30)(H,32,33)(H2,24,25,34)/t14-,16-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[4-[(2-fluoro-4-iodobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(2S)-2-[4-[(2-fluoro-4-iodobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid has a molecular weight of 610.33 g/mol, XLogP of 0.17, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[4-[(2-fluoro-4-iodobenzoyl)amino]butanoylamino]-2-formyloxyethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 155883784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).