(2S,4S)-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidine-2-carboxylic acid

C32H30F3N7O4 — CID 22865570

IUPAC(2S,4S)-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCC(C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)cc(C(F)(F)F)c21
InChIInChI=1S/C32H30F3N7O4/c1-2-3-13-26(30(43)41-17-21(16-27(41)31(44)45)46-20-9-5-4-6-10-20)42-18-36-25-15-19(14-24(28(25)42)32(33,34)35)22-11-7-8-12-23(22)29-37-39-40-38-29/h4-12,14-15,18,21,26-27H,2-3,13,16-17H2,1H3,(H,44,45)(H,37,38,39,40)/t21-,26?,27-/m0/s1
InChIKeyMMCCUQLKNNGJTI-RMBDDCHCSA-N
MW633.63 g/mol
LogP5.77
Rot. Bonds10

About (2S,4S)-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22865570) has the molecular formula C32H30F3N7O4 and a molecular weight of 633.63 g/mol. Its IUPAC name is (2S,4S)-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID22865570
Molecular FormulaC32H30F3N7O4
Molecular Weight633.63 g/mol
Exact Mass633.23
IUPAC Name(2S,4S)-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCC(C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)cc(C(F)(F)F)c21
InChIInChI=1S/C32H30F3N7O4/c1-2-3-13-26(30(43)41-17-21(16-27(41)31(44)45)46-20-9-5-4-6-10-20)42-18-36-25-15-19(14-24(28(25)42)32(33,34)35)22-11-7-8-12-23(22)29-37-39-40-38-29/h4-12,14-15,18,21,26-27H,2-3,13,16-17H2,1H3,(H,44,45)(H,37,38,39,40)/t21-,26?,27-/m0/s1
InChIKeyMMCCUQLKNNGJTI-RMBDDCHCSA-N
XLogP5.77
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.63
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,4S)-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidine-2-carboxylic 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 (2S,4S)-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidine-2-carboxylic acid (CID 22865570) is (2S,4S)-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidine-2-carboxylic acid is CCCCC(C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O)n1cnc2cc(-c3ccccc3-c3nn[nH]n3)cc(C(F)(F)F)c21.
What is the InChIKey of (2S,4S)-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MMCCUQLKNNGJTI-RMBDDCHCSA-N. The full InChI is InChI=1S/C32H30F3N7O4/c1-2-3-13-26(30(43)41-17-21(16-27(41)31(44)45)46-20-9-5-4-6-10-20)42-18-36-25-15-19(14-24(28(25)42)32(33,34)35)22-11-7-8-12-23(22)29-37-39-40-38-29/h4-12,14-15,18,21,26-27H,2-3,13,16-17H2,1H3,(H,44,45)(H,37,38,39,40)/t21-,26?,27-/m0/s1.
What are the key properties of (2S,4S)-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 633.63 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-phenoxy-1-[2-[5-[2-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22865570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).