(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid;propan-2-ol;propan-2-yl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate

C42H46Cl2F2N12O9 — CID 158674757

IUPAC(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid;propan-2-ol;propan-2-yl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate
SMILESCC(C)O.CC(C)OC(=O)[C@H](O)CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1nn[nH]n1.O=C(NN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@H](O)C(=O)O)c1nn[nH]n1
InChIInChI=1S/C21H22ClFN6O4.C18H16ClFN6O4.C3H8O/c1-12(2)33-21(32)18(30)11-29(26-20(31)19-24-27-28-25-19)10-13-3-5-14(6-4-13)16-9-15(22)7-8-17(16)23;19-12-5-6-14(20)13(7-12)11-3-1-10(2-4-11)8-26(9-15(27)18(29)30)23-17(28)16-21-24-25-22-16;1-3(2)4/h3-9,12,18,30H,10-11H2,1-2H3,(H,26,31)(H,24,25,27,28);1-7,15,27H,8-9H2,(H,23,28)(H,29,30)(H,21,22,24,25);3-4H,1-2H3/t18-;15-;/m11./s1
InChIKeyIEJKUWWDJXMEKS-QJOWLGEGSA-N
MW971.81 g/mol
LogP3.76
Rot. Bonds17

About (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid;propan-2-ol;propan-2-yl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate

(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid;propan-2-ol;propan-2-yl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate (PubChem CID 158674757) has the molecular formula C42H46Cl2F2N12O9 and a molecular weight of 971.81 g/mol. Its IUPAC name is (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid;propan-2-ol;propan-2-yl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate.

Molecular Properties

Compound Name(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid;propan-2-ol;propan-2-yl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate
PubChem CID158674757
Molecular FormulaC42H46Cl2F2N12O9
Molecular Weight971.81 g/mol
Exact Mass970.29
IUPAC Name(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid;propan-2-ol;propan-2-yl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate
SMILESCC(C)O.CC(C)OC(=O)[C@H](O)CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1nn[nH]n1.O=C(NN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@H](O)C(=O)O)c1nn[nH]n1
InChIInChI=1S/C21H22ClFN6O4.C18H16ClFN6O4.C3H8O/c1-12(2)33-21(32)18(30)11-29(26-20(31)19-24-27-28-25-19)10-13-3-5-14(6-4-13)16-9-15(22)7-8-17(16)23;19-12-5-6-14(20)13(7-12)11-3-1-10(2-4-11)8-26(9-15(27)18(29)30)23-17(28)16-21-24-25-22-16;1-3(2)4/h3-9,12,18,30H,10-11H2,1-2H3,(H,26,31)(H,24,25,27,28);1-7,15,27H,8-9H2,(H,23,28)(H,29,30)(H,21,22,24,25);3-4H,1-2H3/t18-;15-;/m11./s1
InChIKeyIEJKUWWDJXMEKS-QJOWLGEGSA-N
XLogP3.76
TPSA297.89 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.81
LogP ≤ 53.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid;propan-2-ol;propan-2-yl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate?
The IUPAC name of (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid;propan-2-ol;propan-2-yl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate (CID 158674757) is (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid;propan-2-ol;propan-2-yl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate.
What is the SMILES notation for (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid;propan-2-ol;propan-2-yl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate?
The canonical SMILES for (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid;propan-2-ol;propan-2-yl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate is CC(C)O.CC(C)OC(=O)[C@H](O)CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1nn[nH]n1.O=C(NN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@H](O)C(=O)O)c1nn[nH]n1.
What is the InChIKey of (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid;propan-2-ol;propan-2-yl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate?
The InChIKey is IEJKUWWDJXMEKS-QJOWLGEGSA-N. The full InChI is InChI=1S/C21H22ClFN6O4.C18H16ClFN6O4.C3H8O/c1-12(2)33-21(32)18(30)11-29(26-20(31)19-24-27-28-25-19)10-13-3-5-14(6-4-13)16-9-15(22)7-8-17(16)23;19-12-5-6-14(20)13(7-12)11-3-1-10(2-4-11)8-26(9-15(27)18(29)30)23-17(28)16-21-24-25-22-16;1-3(2)4/h3-9,12,18,30H,10-11H2,1-2H3,(H,26,31)(H,24,25,27,28);1-7,15,27H,8-9H2,(H,23,28)(H,29,30)(H,21,22,24,25);3-4H,1-2H3/t18-;15-;/m11./s1.
What are the key properties of (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid;propan-2-ol;propan-2-yl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate?
(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid;propan-2-ol;propan-2-yl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate has a molecular weight of 971.81 g/mol, XLogP of 3.76, 17 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid;propan-2-ol;propan-2-yl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate is sourced from PubChem (CID 158674757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).