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

C31H29F4N3O7 — CID 10282793

IUPAC(3S)-3-[[(2S)-2-[[2-(benzhydrylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)[C@H](NC(=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C31H29F4N3O7/c1-16(2)26(37-30(43)31(44)38-27(17-9-5-3-6-10-17)18-11-7-4-8-12-18)29(42)36-21(14-23(40)41)22(39)15-45-28-24(34)19(32)13-20(33)25(28)35/h3-13,16,21,26-27H,14-15H2,1-2H3,(H,36,42)(H,37,43)(H,38,44)(H,40,41)/t21-,26-/m0/s1
InChIKeyKJKPUONOAGOHEL-LVXARBLLSA-N
MW631.58 g/mol
LogP3.20
Rot. Bonds13

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

(3S)-3-[[(2S)-2-[[2-(benzhydrylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 10282793) has the molecular formula C31H29F4N3O7 and a molecular weight of 631.58 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-(benzhydrylamino)-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-(benzhydrylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID10282793
Molecular FormulaC31H29F4N3O7
Molecular Weight631.58 g/mol
Exact Mass631.19
IUPAC Name(3S)-3-[[(2S)-2-[[2-(benzhydrylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)[C@H](NC(=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C31H29F4N3O7/c1-16(2)26(37-30(43)31(44)38-27(17-9-5-3-6-10-17)18-11-7-4-8-12-18)29(42)36-21(14-23(40)41)22(39)15-45-28-24(34)19(32)13-20(33)25(28)35/h3-13,16,21,26-27H,14-15H2,1-2H3,(H,36,42)(H,37,43)(H,38,44)(H,40,41)/t21-,26-/m0/s1
InChIKeyKJKPUONOAGOHEL-LVXARBLLSA-N
XLogP3.20
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 ≤ 53.20
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-(benzhydrylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[2-(benzhydrylamino)-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-(benzhydrylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 10282793) is (3S)-3-[[(2S)-2-[[2-(benzhydrylamino)-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-(benzhydrylamino)-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-(benzhydrylamino)-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)NC(c1ccccc1)c1ccccc1)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-(benzhydrylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is KJKPUONOAGOHEL-LVXARBLLSA-N. The full InChI is InChI=1S/C31H29F4N3O7/c1-16(2)26(37-30(43)31(44)38-27(17-9-5-3-6-10-17)18-11-7-4-8-12-18)29(42)36-21(14-23(40)41)22(39)15-45-28-24(34)19(32)13-20(33)25(28)35/h3-13,16,21,26-27H,14-15H2,1-2H3,(H,36,42)(H,37,43)(H,38,44)(H,40,41)/t21-,26-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[2-(benzhydrylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[(2S)-2-[[2-(benzhydrylamino)-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 3.20, 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-(benzhydrylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 10282793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).