7-[[3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carbonyl]amino]heptanoic acid

C31H41N7O4 — CID 52949872

IUPAC7-[[3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carbonyl]amino]heptanoic acid
SMILESCCCc1nc(C(C)(C)O)c(C(=O)NCCCCCCC(=O)O)n1Cc1ccc(-c2ccccc2C2=NNNN2)cc1
InChIInChI=1S/C31H41N7O4/c1-4-11-25-33-28(31(2,3)42)27(30(41)32-19-10-6-5-7-14-26(39)40)38(25)20-21-15-17-22(18-16-21)23-12-8-9-13-24(23)29-34-36-37-35-29/h8-9,12-13,15-18,36-37,42H,4-7,10-11,14,19-20H2,1-3H3,(H,32,41)(H,34,35)(H,39,40)
InChIKeyISZNUOXZKWZYSM-UHFFFAOYSA-N
MW575.71 g/mol
LogP3.82
Rot. Bonds15

About 7-[[3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carbonyl]amino]heptanoic acid

7-[[3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carbonyl]amino]heptanoic acid (PubChem CID 52949872) has the molecular formula C31H41N7O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is 7-[[3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carbonyl]amino]heptanoic acid
PubChem CID52949872
Molecular FormulaC31H41N7O4
Molecular Weight575.71 g/mol
Exact Mass575.32
IUPAC Name7-[[3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carbonyl]amino]heptanoic acid
SMILESCCCc1nc(C(C)(C)O)c(C(=O)NCCCCCCC(=O)O)n1Cc1ccc(-c2ccccc2C2=NNNN2)cc1
InChIInChI=1S/C31H41N7O4/c1-4-11-25-33-28(31(2,3)42)27(30(41)32-19-10-6-5-7-14-26(39)40)38(25)20-21-15-17-22(18-16-21)23-12-8-9-13-24(23)29-34-36-37-35-29/h8-9,12-13,15-18,36-37,42H,4-7,10-11,14,19-20H2,1-3H3,(H,32,41)(H,34,35)(H,39,40)
InChIKeyISZNUOXZKWZYSM-UHFFFAOYSA-N
XLogP3.82
TPSA152.90 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 53.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carbonyl]amino]heptanoic acid?
The IUPAC name of 7-[[3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carbonyl]amino]heptanoic acid (CID 52949872) is 7-[[3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carbonyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carbonyl]amino]heptanoic acid?
The canonical SMILES for 7-[[3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carbonyl]amino]heptanoic acid is CCCc1nc(C(C)(C)O)c(C(=O)NCCCCCCC(=O)O)n1Cc1ccc(-c2ccccc2C2=NNNN2)cc1.
What is the InChIKey of 7-[[3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carbonyl]amino]heptanoic acid?
The InChIKey is ISZNUOXZKWZYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O4/c1-4-11-25-33-28(31(2,3)42)27(30(41)32-19-10-6-5-7-14-26(39)40)38(25)20-21-15-17-22(18-16-21)23-12-8-9-13-24(23)29-34-36-37-35-29/h8-9,12-13,15-18,36-37,42H,4-7,10-11,14,19-20H2,1-3H3,(H,32,41)(H,34,35)(H,39,40).
What are the key properties of 7-[[3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carbonyl]amino]heptanoic acid?
7-[[3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carbonyl]amino]heptanoic acid has a molecular weight of 575.71 g/mol, XLogP of 3.82, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carbonyl]amino]heptanoic acid is sourced from PubChem (CID 52949872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).