(3S)-3-[[(2S)-2-[[2-(4-heptylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C31H37F4N3O7 — CID 10122174

About (3S)-3-[[(2S)-2-[[2-(4-heptylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[(2S)-2-[[2-(4-heptylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 10122174) has the molecular formula C31H37F4N3O7 and a molecular weight of 639.64 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-(4-heptylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[2-(4-heptylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 10122174
• Molecular Formula: C31H37F4N3O7
• Molecular Weight: 639.64 g/mol
• Exact Mass: 639.26
• IUPAC Name: (3S)-3-[[(2S)-2-[[2-(4-heptylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: CCCCCCCc1ccc(NC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C(C)C)cc1
• InChI: InChI=1S/C31H37F4N3O7/c1-4-5-6-7-8-9-18-10-12-19(13-11-18)36-30(43)31(44)38-27(17(2)3)29(42)37-22(15-24(40)41)23(39)16-45-28-25(34)20(32)14-21(33)26(28)35/h10-14,17,22,27H,4-9,15-16H2,1-3H3,(H,36,43)(H,37,42)(H,38,44)(H,40,41)/t22-,27-/m0/s1
• InChIKey: RQIIIOLCSXYOBO-CUNXSJBXSA-N
• XLogP: 4.44
• TPSA: 150.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.64
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[2-(4-heptylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[2-(4-heptylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 10122174) is (3S)-3-[[(2S)-2-[[2-(4-heptylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-(4-heptylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[2-(4-heptylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CCCCCCCc1ccc(NC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C(C)C)cc1.

What is the InChIKey of (3S)-3-[[(2S)-2-[[2-(4-heptylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The InChIKey is RQIIIOLCSXYOBO-CUNXSJBXSA-N. The full InChI is InChI=1S/C31H37F4N3O7/c1-4-5-6-7-8-9-18-10-12-19(13-11-18)36-30(43)31(44)38-27(17(2)3)29(42)37-22(15-24(40)41)23(39)16-45-28-25(34)20(32)14-21(33)26(28)35/h10-14,17,22,27H,4-9,15-16H2,1-3H3,(H,36,43)(H,37,42)(H,38,44)(H,40,41)/t22-,27-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[2-(4-heptylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

(3S)-3-[[(2S)-2-[[2-(4-heptylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 639.64 g/mol, XLogP of 4.44, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[2-(4-heptylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 10122174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).