YV3

C₂₆H₂₉FN₄O₆S — CID 171715911

About YV3

YV3 (PubChem CID 171715911) has the molecular formula C₂₆H₂₉FN₄O₆S and a molecular weight of 544.61 g/mol. Its IUPAC name is 7-[(1S)-1-[3-(4-aminobutyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: YV3
• PubChem CID: 171715911
• Molecular Formula: C₂₆H₂₉FN₄O₆S
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.18
• IUPAC Name: 7-[(1S)-1-[3-(4-aminobutyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
• SMILES: C[C@@H](c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)N1C(=O)CN(CCCCN)C1=O
• InChI: InChI=1S/C26H29FN4O6S/c1-15(31-21(32)13-30(26(31)35)11-4-3-10-28)18-6-5-7-19-22(24(25(33)34)29-23(18)19)16-8-9-17(20(27)12-16)14-38(2,36)37/h5-9,12,15,29H,3-4,10-11,13-14,28H2,1-2H3,(H,33,34)/t15-/m0/s1
• InChIKey: CWLGVBVAKRPHNS-HNNXBMFYSA-N
• XLogP: 3.28
• TPSA: 153.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of YV3?

The IUPAC name of YV3 (CID 171715911) is 7-[(1S)-1-[3-(4-aminobutyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.

What is the SMILES notation for YV3?

The canonical SMILES for YV3 is C[C@@H](c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)N1C(=O)CN(CCCCN)C1=O.

What is the InChIKey of YV3?

The InChIKey is CWLGVBVAKRPHNS-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H29FN4O6S/c1-15(31-21(32)13-30(26(31)35)11-4-3-10-28)18-6-5-7-19-22(24(25(33)34)29-23(18)19)16-8-9-17(20(27)12-16)14-38(2,36)37/h5-9,12,15,29H,3-4,10-11,13-14,28H2,1-2H3,(H,33,34)/t15-/m0/s1.

What are the key properties of YV3?

YV3 has a molecular weight of 544.61 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for YV3 is sourced from PubChem (CID 171715911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171715911 — identifiers, structure, computed properties (public domain)

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