[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine;(2R)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid

C50H58Cl2F3N13O8 — CID 161338063

About [5-chloro-2-(tetrazol-1-yl)phenyl]methanamine;(2R)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid

[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine;(2R)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid (PubChem CID 161338063) has the molecular formula C50H58Cl2F3N13O8 and a molecular weight of 1097.00 g/mol. Its IUPAC name is [5-chloro-2-(tetrazol-1-yl)phenyl]methanamine;(2R)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: [5-chloro-2-(tetrazol-1-yl)phenyl]methanamine;(2R)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid
• PubChem CID: 161338063
• Molecular Formula: C50H58Cl2F3N13O8
• Molecular Weight: 1097.00 g/mol
• Exact Mass: 1095.39
• IUPAC Name: [5-chloro-2-(tetrazol-1-yl)phenyl]methanamine;(2R)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)C(F)(F)F)C(=O)CCc1cc(Cl)ccc1-n1cnnn1.C[C@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.NCc1cc(Cl)ccc1-n1cnnn1
• InChI: InChI=1S/C24H24ClF3N6O3.C18H26N2O5.C8H8ClN5/c1-15(21(35)12-8-17-13-18(25)9-11-20(17)34-14-29-32-33-34)30-22(36)19(31-23(37)24(26,27)28)10-7-16-5-3-2-4-6-16;1-12(16(22)23)19-15(21)14(20-17(24)25-18(2,3)4)11-10-13-8-6-5-7-9-13;9-7-1-2-8(6(3-7)4-10)14-5-11-12-13-14/h2-6,9,11,13-15,19H,7-8,10,12H2,1H3,(H,30,36)(H,31,37);5-9,12,14H,10-11H2,1-4H3,(H,19,21)(H,20,24)(H,22,23);1-3,5H,4,10H2/t15-,19+;12-,14+;/m00./s1
• InChIKey: VMHKFMWDSROLSM-YYKGECACSA-N
• XLogP: 5.88
• TPSA: 293.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1097.00
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(tetrazol-1-yl)phenyl]methanamine;(2R)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid?

The IUPAC name of [5-chloro-2-(tetrazol-1-yl)phenyl]methanamine;(2R)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid (CID 161338063) is [5-chloro-2-(tetrazol-1-yl)phenyl]methanamine;(2R)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid.

What is the SMILES notation for [5-chloro-2-(tetrazol-1-yl)phenyl]methanamine;(2R)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid?

The canonical SMILES for [5-chloro-2-(tetrazol-1-yl)phenyl]methanamine;(2R)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)C(F)(F)F)C(=O)CCc1cc(Cl)ccc1-n1cnnn1.C[C@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.NCc1cc(Cl)ccc1-n1cnnn1.

What is the InChIKey of [5-chloro-2-(tetrazol-1-yl)phenyl]methanamine;(2R)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid?

The InChIKey is VMHKFMWDSROLSM-YYKGECACSA-N. The full InChI is InChI=1S/C24H24ClF3N6O3.C18H26N2O5.C8H8ClN5/c1-15(21(35)12-8-17-13-18(25)9-11-20(17)34-14-29-32-33-34)30-22(36)19(31-23(37)24(26,27)28)10-7-16-5-3-2-4-6-16;1-12(16(22)23)19-15(21)14(20-17(24)25-18(2,3)4)11-10-13-8-6-5-7-9-13;9-7-1-2-8(6(3-7)4-10)14-5-11-12-13-14/h2-6,9,11,13-15,19H,7-8,10,12H2,1H3,(H,30,36)(H,31,37);5-9,12,14H,10-11H2,1-4H3,(H,19,21)(H,20,24)(H,22,23);1-3,5H,4,10H2/t15-,19+;12-,14+;/m00./s1.

What are the key properties of [5-chloro-2-(tetrazol-1-yl)phenyl]methanamine;(2R)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid?

[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine;(2R)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid has a molecular weight of 1097.00 g/mol, XLogP of 5.88, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-2-(tetrazol-1-yl)phenyl]methanamine;(2R)-N-[(2S)-5-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-oxopentan-2-yl]-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 161338063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).