tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate

C37H43N9O4 — CID 122555050

About tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 122555050) has the molecular formula C37H43N9O4 and a molecular weight of 677.81 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
• PubChem CID: 122555050
• Molecular Formula: C37H43N9O4
• Molecular Weight: 677.81 g/mol
• Exact Mass: 677.34
• IUPAC Name: tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
• SMILES: Cc1nc2ccc(-c3ccc(C[C@@H](C(N)=O)N(C(=O)C4CCC(CNC(=O)OC(C)(C)C)CC4)c4ccc(-c5nn[nH]n5)cc4)cc3)cc2[nH]1
• InChI: InChI=1S/C37H43N9O4/c1-22-40-30-18-15-28(20-31(30)41-22)25-9-5-23(6-10-25)19-32(33(38)47)46(29-16-13-26(14-17-29)34-42-44-45-43-34)35(48)27-11-7-24(8-12-27)21-39-36(49)50-37(2,3)4/h5-6,9-10,13-18,20,24,27,32H,7-8,11-12,19,21H2,1-4H3,(H2,38,47)(H,39,49)(H,40,41)(H,42,43,44,45)/t24?,27?,32-/m0/s1
• InChIKey: BBMOUHMBKIAYBJ-BYCLCGIESA-N
• XLogP: 5.48
• TPSA: 184.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.81
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate (CID 122555050) is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate is Cc1nc2ccc(-c3ccc(C[C@@H](C(N)=O)N(C(=O)C4CCC(CNC(=O)OC(C)(C)C)CC4)c4ccc(-c5nn[nH]n5)cc4)cc3)cc2[nH]1.

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

The InChIKey is BBMOUHMBKIAYBJ-BYCLCGIESA-N. The full InChI is InChI=1S/C37H43N9O4/c1-22-40-30-18-15-28(20-31(30)41-22)25-9-5-23(6-10-25)19-32(33(38)47)46(29-16-13-26(14-17-29)34-42-44-45-43-34)35(48)27-11-7-24(8-12-27)21-39-36(49)50-37(2,3)4/h5-6,9-10,13-18,20,24,27,32H,7-8,11-12,19,21H2,1-4H3,(H2,38,47)(H,39,49)(H,40,41)(H,42,43,44,45)/t24?,27?,32-/m0/s1.

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

tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 677.81 g/mol, XLogP of 5.48, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 122555050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).