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

C37H43N9O5 — CID 122554968

About tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(3-methyl-2-oxo-1H-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-(3-methyl-2-oxo-1H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 122554968) has the molecular formula C37H43N9O5 and a molecular weight of 693.81 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(3-methyl-2-oxo-1H-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-(3-methyl-2-oxo-1H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
• PubChem CID: 122554968
• Molecular Formula: C37H43N9O5
• Molecular Weight: 693.81 g/mol
• Exact Mass: 693.34
• IUPAC Name: tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(3-methyl-2-oxo-1H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
• SMILES: Cn1c(=O)[nH]c2ccc(-c3ccc(C[C@@H](C(N)=O)N(C(=O)C4CCC(CNC(=O)OC(C)(C)C)CC4)c4ccc(-c5nn[nH]n5)cc4)cc3)cc21
• InChI: InChI=1S/C37H43N9O5/c1-37(2,3)51-36(50)39-21-23-7-11-26(12-8-23)34(48)46(28-16-13-25(14-17-28)33-41-43-44-42-33)31(32(38)47)19-22-5-9-24(10-6-22)27-15-18-29-30(20-27)45(4)35(49)40-29/h5-6,9-10,13-18,20,23,26,31H,7-8,11-12,19,21H2,1-4H3,(H2,38,47)(H,39,50)(H,40,49)(H,41,42,43,44)/t23?,26?,31-/m0/s1
• InChIKey: DYXAELREKAGYQB-NZEDXHFESA-N
• XLogP: 4.47
• TPSA: 193.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.81
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(3-methyl-2-oxo-1H-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-(3-methyl-2-oxo-1H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate (CID 122554968) is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(3-methyl-2-oxo-1H-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-(3-methyl-2-oxo-1H-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-(3-methyl-2-oxo-1H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate is Cn1c(=O)[nH]c2ccc(-c3ccc(C[C@@H](C(N)=O)N(C(=O)C4CCC(CNC(=O)OC(C)(C)C)CC4)c4ccc(-c5nn[nH]n5)cc4)cc3)cc21.

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

The InChIKey is DYXAELREKAGYQB-NZEDXHFESA-N. The full InChI is InChI=1S/C37H43N9O5/c1-37(2,3)51-36(50)39-21-23-7-11-26(12-8-23)34(48)46(28-16-13-25(14-17-28)33-41-43-44-42-33)31(32(38)47)19-22-5-9-24(10-6-22)27-15-18-29-30(20-27)45(4)35(49)40-29/h5-6,9-10,13-18,20,23,26,31H,7-8,11-12,19,21H2,1-4H3,(H2,38,47)(H,39,50)(H,40,49)(H,41,42,43,44)/t23?,26?,31-/m0/s1.

What are the key properties of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(3-methyl-2-oxo-1H-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-(3-methyl-2-oxo-1H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 693.81 g/mol, XLogP of 4.47, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(3-methyl-2-oxo-1H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 122554968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).