(2S)-2-acetamido-5-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-5-oxopentanoic acid

C29H33ClN8O4 — CID 67820136

About (2S)-2-acetamido-5-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-5-oxopentanoic acid

(2S)-2-acetamido-5-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-5-oxopentanoic acid (PubChem CID 67820136) has the molecular formula C29H33ClN8O4 and a molecular weight of 593.09 g/mol. Its IUPAC name is (2S)-2-acetamido-5-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-acetamido-5-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-5-oxopentanoic acid
• PubChem CID: 67820136
• Molecular Formula: C29H33ClN8O4
• Molecular Weight: 593.09 g/mol
• Exact Mass: 592.23
• IUPAC Name: (2S)-2-acetamido-5-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-5-oxopentanoic acid
• SMILES: CCCCc1nc(Cl)c(CNC(=O)CC[C@H](NC(C)=O)C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C29H33ClN8O4/c1-3-4-9-25-33-27(30)24(16-31-26(40)15-14-23(29(41)42)32-18(2)39)38(25)17-19-10-12-20(13-11-19)21-7-5-6-8-22(21)28-34-36-37-35-28/h5-8,10-13,23H,3-4,9,14-17H2,1-2H3,(H,31,40)(H,32,39)(H,41,42)(H,34,35,36,37)/t23-/m0/s1
• InChIKey: KIRKBWDUCDGVCR-QHCPKHFHSA-N
• XLogP: 3.76
• TPSA: 167.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.09
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-5-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-acetamido-5-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-5-oxopentanoic acid (CID 67820136) is (2S)-2-acetamido-5-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-acetamido-5-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-acetamido-5-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-5-oxopentanoic acid is CCCCc1nc(Cl)c(CNC(=O)CC[C@H](NC(C)=O)C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of (2S)-2-acetamido-5-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-5-oxopentanoic acid?

The InChIKey is KIRKBWDUCDGVCR-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H33ClN8O4/c1-3-4-9-25-33-27(30)24(16-31-26(40)15-14-23(29(41)42)32-18(2)39)38(25)17-19-10-12-20(13-11-19)21-7-5-6-8-22(21)28-34-36-37-35-28/h5-8,10-13,23H,3-4,9,14-17H2,1-2H3,(H,31,40)(H,32,39)(H,41,42)(H,34,35,36,37)/t23-/m0/s1.

What are the key properties of (2S)-2-acetamido-5-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-5-oxopentanoic acid?

(2S)-2-acetamido-5-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-5-oxopentanoic acid has a molecular weight of 593.09 g/mol, XLogP of 3.76, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-5-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 67820136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).