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

C31H29F4N3O7 — CID 10168193

IUPAC(3S)-3-[[(2S)-2-[[2-(2-benzylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)[C@H](NC(=O)C(=O)Nc1ccccc1Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C31H29F4N3O7/c1-16(2)27(38-31(44)30(43)36-21-11-7-6-10-18(21)12-17-8-4-3-5-9-17)29(42)37-22(14-24(40)41)23(39)15-45-28-25(34)19(32)13-20(33)26(28)35/h3-11,13,16,22,27H,12,14-15H2,1-2H3,(H,36,43)(H,37,42)(H,38,44)(H,40,41)/t22-,27-/m0/s1
InChIKeyLSNJRQWLVIJSDE-CUNXSJBXSA-N
MW631.58 g/mol
LogP3.52
Rot. Bonds13

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

(3S)-3-[[(2S)-2-[[2-(2-benzylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 10168193) has the molecular formula C31H29F4N3O7 and a molecular weight of 631.58 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-(2-benzylanilino)-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-(2-benzylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID10168193
Molecular FormulaC31H29F4N3O7
Molecular Weight631.58 g/mol
Exact Mass631.19
IUPAC Name(3S)-3-[[(2S)-2-[[2-(2-benzylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)[C@H](NC(=O)C(=O)Nc1ccccc1Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C31H29F4N3O7/c1-16(2)27(38-31(44)30(43)36-21-11-7-6-10-18(21)12-17-8-4-3-5-9-17)29(42)37-22(14-24(40)41)23(39)15-45-28-25(34)19(32)13-20(33)26(28)35/h3-11,13,16,22,27H,12,14-15H2,1-2H3,(H,36,43)(H,37,42)(H,38,44)(H,40,41)/t22-,27-/m0/s1
InChIKeyLSNJRQWLVIJSDE-CUNXSJBXSA-N
XLogP3.52
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.58
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2S)-2-[[2-(2-benzylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[2-(2-benzylanilino)-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-(2-benzylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 10168193) is (3S)-3-[[(2S)-2-[[2-(2-benzylanilino)-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-(2-benzylanilino)-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-(2-benzylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-3-[[(2S)-2-[[2-(2-benzylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is LSNJRQWLVIJSDE-CUNXSJBXSA-N. The full InChI is InChI=1S/C31H29F4N3O7/c1-16(2)27(38-31(44)30(43)36-21-11-7-6-10-18(21)12-17-8-4-3-5-9-17)29(42)37-22(14-24(40)41)23(39)15-45-28-25(34)19(32)13-20(33)26(28)35/h3-11,13,16,22,27H,12,14-15H2,1-2H3,(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-(2-benzylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[(2S)-2-[[2-(2-benzylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 631.58 g/mol, XLogP of 3.52, 13 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-(2-benzylanilino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 10168193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).