(2S)-2-[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid

C26H35FN6O8 — CID 71275649

About (2S)-2-[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid (PubChem CID 71275649) has the molecular formula C26H35FN6O8 and a molecular weight of 578.60 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid
• PubChem CID: 71275649
• Molecular Formula: C26H35FN6O8
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.25
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)CCCCCn2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C26H35FN6O8/c27-13-4-5-19-16-33(32-31-19)14-3-1-2-6-22(34)28-18-9-7-17(8-10-18)15-21(25(39)40)30-26(41)29-20(24(37)38)11-12-23(35)36/h7-10,16,20-21H,1-6,11-15H2,(H,28,34)(H,35,36)(H,37,38)(H,39,40)(H2,29,30,41)/t20-,21-/m0/s1
• InChIKey: ADQFXTLASYCHFR-SFTDATJTSA-N
• XLogP: 1.99
• TPSA: 212.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid (CID 71275649) is (2S)-2-[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)CCCCCn2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid?

The InChIKey is ADQFXTLASYCHFR-SFTDATJTSA-N. The full InChI is InChI=1S/C26H35FN6O8/c27-13-4-5-19-16-33(32-31-19)14-3-1-2-6-22(34)28-18-9-7-17(8-10-18)15-21(25(39)40)30-26(41)29-20(24(37)38)11-12-23(35)36/h7-10,16,20-21H,1-6,11-15H2,(H,28,34)(H,35,36)(H,37,38)(H,39,40)(H2,29,30,41)/t20-,21-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid has a molecular weight of 578.60 g/mol, XLogP of 1.99, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 71275649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).