2-[4-[4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-2-yl]phenoxy]acetic acid

C37H39N3O6 — CID 143526882

IUPAC2-[4-[4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-2-yl]phenoxy]acetic acid
SMILESCc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC23CC3c2ccc(OCC(=O)O)cc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C37H39N3O6/c1-25-21-30(33(27-11-7-5-8-12-27)40(25)28-13-9-6-10-14-28)34(43)39-20-19-38(35(44)46-36(2,3)4)24-37(39)22-31(37)26-15-17-29(18-16-26)45-23-32(41)42/h5-18,21,31H,19-20,22-24H2,1-4H3,(H,41,42)
InChIKeyNYGZYUUMVBVSLB-UHFFFAOYSA-N
MW621.73 g/mol
LogP6.54
Rot. Bonds7

About 2-[4-[4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-2-yl]phenoxy]acetic acid

2-[4-[4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-2-yl]phenoxy]acetic acid (PubChem CID 143526882) has the molecular formula C37H39N3O6 and a molecular weight of 621.73 g/mol. Its IUPAC name is 2-[4-[4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-2-yl]phenoxy]acetic acid
PubChem CID143526882
Molecular FormulaC37H39N3O6
Molecular Weight621.73 g/mol
Exact Mass621.28
IUPAC Name2-[4-[4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-2-yl]phenoxy]acetic acid
SMILESCc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC23CC3c2ccc(OCC(=O)O)cc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C37H39N3O6/c1-25-21-30(33(27-11-7-5-8-12-27)40(25)28-13-9-6-10-14-28)34(43)39-20-19-38(35(44)46-36(2,3)4)24-37(39)22-31(37)26-15-17-29(18-16-26)45-23-32(41)42/h5-18,21,31H,19-20,22-24H2,1-4H3,(H,41,42)
InChIKeyNYGZYUUMVBVSLB-UHFFFAOYSA-N
XLogP6.54
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.73
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-2-yl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-2-yl]phenoxy]acetic acid (CID 143526882) is 2-[4-[4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-2-yl]phenoxy]acetic acid is Cc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC23CC3c2ccc(OCC(=O)O)cc2)c(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 2-[4-[4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-2-yl]phenoxy]acetic acid?
The InChIKey is NYGZYUUMVBVSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O6/c1-25-21-30(33(27-11-7-5-8-12-27)40(25)28-13-9-6-10-14-28)34(43)39-20-19-38(35(44)46-36(2,3)4)24-37(39)22-31(37)26-15-17-29(18-16-26)45-23-32(41)42/h5-18,21,31H,19-20,22-24H2,1-4H3,(H,41,42).
What are the key properties of 2-[4-[4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-2-yl]phenoxy]acetic acid?
2-[4-[4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-2-yl]phenoxy]acetic acid has a molecular weight of 621.73 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 143526882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).