(2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid

C₃₀H₃₅N₅O₆S — CID 10483616

About (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid

(2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid (PubChem CID 10483616) has the molecular formula C₃₀H₃₅N₅O₆S and a molecular weight of 593.71 g/mol. Its IUPAC name is (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid
• PubChem CID: 10483616
• Molecular Formula: C₃₀H₃₅N₅O₆S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.23
• IUPAC Name: (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NOC(CCCCNc2ccccn2)C1)C(=O)O
• InChI: InChI=1S/C30H35N5O6S/c1-20-16-23(22-10-4-3-5-11-22)17-21(2)28(20)42(39,40)35-26(30(37)38)19-33-29(36)25-18-24(41-34-25)12-6-8-14-31-27-13-7-9-15-32-27/h3-5,7,9-11,13,15-17,24,26,35H,6,8,12,14,18-19H2,1-2H3,(H,31,32)(H,33,36)(H,37,38)/t24?,26-/m0/s1
• InChIKey: VJKWDOHVIUYNBB-JKGBFCRXSA-N
• XLogP: 3.64
• TPSA: 159.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
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-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid (CID 10483616) is (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid is Cc1cc(-c2ccccc2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NOC(CCCCNc2ccccn2)C1)C(=O)O.

What is the InChIKey of (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid?

The InChIKey is VJKWDOHVIUYNBB-JKGBFCRXSA-N. The full InChI is InChI=1S/C30H35N5O6S/c1-20-16-23(22-10-4-3-5-11-22)17-21(2)28(20)42(39,40)35-26(30(37)38)19-33-29(36)25-18-24(41-34-25)12-6-8-14-31-27-13-7-9-15-32-27/h3-5,7,9-11,13,15-17,24,26,35H,6,8,12,14,18-19H2,1-2H3,(H,31,32)(H,33,36)(H,37,38)/t24?,26-/m0/s1.

What are the key properties of (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid?

(2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid has a molecular weight of 593.71 g/mol, XLogP of 3.64, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-dimethyl-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10483616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10483616 — identifiers, structure, computed properties (public domain)

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