5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C37H41N9O5 — CID 3037493

IUPAC5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCc1nc(CNC(=O)c2cc3c(OCC(O)CNC(C)C)cccc3[nH]2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C37H41N9O5/c1-4-8-33-41-31(19-39-36(48)30-17-28-29(40-30)11-7-12-32(28)51-21-25(47)18-38-22(2)3)34(37(49)50)46(33)20-23-13-15-24(16-14-23)26-9-5-6-10-27(26)35-42-44-45-43-35/h5-7,9-17,22,25,38,40,47H,4,8,18-21H2,1-3H3,(H,39,48)(H,49,50)(H,42,43,44,45)
InChIKeyLDILUHSYQQLZRC-UHFFFAOYSA-N
MW691.79 g/mol
LogP4.58
Rot. Bonds16

About 5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 3037493) has the molecular formula C37H41N9O5 and a molecular weight of 691.79 g/mol. Its IUPAC name is 5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID3037493
Molecular FormulaC37H41N9O5
Molecular Weight691.79 g/mol
Exact Mass691.32
IUPAC Name5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESCCCc1nc(CNC(=O)c2cc3c(OCC(O)CNC(C)C)cccc3[nH]2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C37H41N9O5/c1-4-8-33-41-31(19-39-36(48)30-17-28-29(40-30)11-7-12-32(28)51-21-25(47)18-38-22(2)3)34(37(49)50)46(33)20-23-13-15-24(16-14-23)26-9-5-6-10-27(26)35-42-44-45-43-35/h5-7,9-17,22,25,38,40,47H,4,8,18-21H2,1-3H3,(H,39,48)(H,49,50)(H,42,43,44,45)
InChIKeyLDILUHSYQQLZRC-UHFFFAOYSA-N
XLogP4.58
TPSA195.96 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.79
LogP ≤ 54.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 3037493) is 5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCCc1nc(CNC(=O)c2cc3c(OCC(O)CNC(C)C)cccc3[nH]2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is LDILUHSYQQLZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N9O5/c1-4-8-33-41-31(19-39-36(48)30-17-28-29(40-30)11-7-12-32(28)51-21-25(47)18-38-22(2)3)34(37(49)50)46(33)20-23-13-15-24(16-14-23)26-9-5-6-10-27(26)35-42-44-45-43-35/h5-7,9-17,22,25,38,40,47H,4,8,18-21H2,1-3H3,(H,39,48)(H,49,50)(H,42,43,44,45).
What are the key properties of 5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 691.79 g/mol, XLogP of 4.58, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 3037493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).