3-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1H-pyrrole-2-carbonyl]amino]propanoic acid

C29H27ClN8O3 — CID 53312037

About 3-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1H-pyrrole-2-carbonyl]amino]propanoic acid

3-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1H-pyrrole-2-carbonyl]amino]propanoic acid (PubChem CID 53312037) has the molecular formula C29H27ClN8O3 and a molecular weight of 571.04 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1H-pyrrole-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1H-pyrrole-2-carbonyl]amino]propanoic acid
• PubChem CID: 53312037
• Molecular Formula: C29H27ClN8O3
• Molecular Weight: 571.04 g/mol
• Exact Mass: 570.19
• IUPAC Name: 3-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1H-pyrrole-2-carbonyl]amino]propanoic acid
• SMILES: CCCc1[nH]c(C(=O)NC(CC(=O)O)c2ccccc2Cl)cc1Cc1cnc(-c2ccccc2-c2nn[nH]n2)nc1
• InChI: InChI=1S/C29H27ClN8O3/c1-2-7-23-18(13-25(33-23)29(41)34-24(14-26(39)40)21-10-5-6-11-22(21)30)12-17-15-31-27(32-16-17)19-8-3-4-9-20(19)28-35-37-38-36-28/h3-6,8-11,13,15-16,24,33H,2,7,12,14H2,1H3,(H,34,41)(H,39,40)(H,35,36,37,38)
• InChIKey: GSHFFRSBFSLQEJ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 162.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.04
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1H-pyrrole-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1H-pyrrole-2-carbonyl]amino]propanoic acid (CID 53312037) is 3-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1H-pyrrole-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1H-pyrrole-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1H-pyrrole-2-carbonyl]amino]propanoic acid is CCCc1[nH]c(C(=O)NC(CC(=O)O)c2ccccc2Cl)cc1Cc1cnc(-c2ccccc2-c2nn[nH]n2)nc1.

What is the InChIKey of 3-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1H-pyrrole-2-carbonyl]amino]propanoic acid?

The InChIKey is GSHFFRSBFSLQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN8O3/c1-2-7-23-18(13-25(33-23)29(41)34-24(14-26(39)40)21-10-5-6-11-22(21)30)12-17-15-31-27(32-16-17)19-8-3-4-9-20(19)28-35-37-38-36-28/h3-6,8-11,13,15-16,24,33H,2,7,12,14H2,1H3,(H,34,41)(H,39,40)(H,35,36,37,38).

What are the key properties of 3-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1H-pyrrole-2-carbonyl]amino]propanoic acid?

3-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1H-pyrrole-2-carbonyl]amino]propanoic acid has a molecular weight of 571.04 g/mol, XLogP of 4.79, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-3-[[5-propyl-4-[[2-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]methyl]-1H-pyrrole-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 53312037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).