tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid

C37H43F3N8O8S — CID 122553958

About tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid

tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 122553958) has the molecular formula C37H43F3N8O8S and a molecular weight of 816.86 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 122553958
• Molecular Formula: C37H43F3N8O8S
• Molecular Weight: 816.86 g/mol
• Exact Mass: 816.29
• IUPAC Name: tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2ccc(-c3cncc(S(C)(=O)=O)c3)cc2)C(N)=O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H42N8O6S.C2HF3O2/c1-35(2,3)49-34(46)38-19-23-7-11-26(12-8-23)33(45)43(28-15-13-25(14-16-28)32-39-41-42-40-32)30(31(36)44)17-22-5-9-24(10-6-22)27-18-29(21-37-20-27)50(4,47)48;3-2(4,5)1(6)7/h5-6,9-10,13-16,18,20-21,23,26,30H,7-8,11-12,17,19H2,1-4H3,(H2,36,44)(H,38,46)(H,39,40,41,42);(H,6,7)/t23?,26?,30-;/m0./s1
• InChIKey: IVYSOSTYTJTDJY-JBQHGYKOSA-N
• XLogP: 4.73
• TPSA: 240.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.86
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid (CID 122553958) is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2ccc(-c3cncc(S(C)(=O)=O)c3)cc2)C(N)=O)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is IVYSOSTYTJTDJY-JBQHGYKOSA-N. The full InChI is InChI=1S/C35H42N8O6S.C2HF3O2/c1-35(2,3)49-34(46)38-19-23-7-11-26(12-8-23)33(45)43(28-15-13-25(14-16-28)32-39-41-42-40-32)30(31(36)44)17-22-5-9-24(10-6-22)27-18-29(21-37-20-27)50(4,47)48;3-2(4,5)1(6)7/h5-6,9-10,13-16,18,20-21,23,26,30H,7-8,11-12,17,19H2,1-4H3,(H2,36,44)(H,38,46)(H,39,40,41,42);(H,6,7)/t23?,26?,30-;/m0./s1.

What are the key properties of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid?

tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 816.86 g/mol, XLogP of 4.73, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122553958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).