(2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate

C31H46N4O8 — CID 123695453

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2ccc(CC(=O)On3c(O)ccc3O)cc2)CC1
InChIInChI=1S/C31H46N4O8/c1-30(2,3)41-28(39)21-33-15-13-32(14-16-34(18-17-33)22-29(40)42-31(4,5)6)20-24-9-7-23(8-10-24)19-27(38)43-35-25(36)11-12-26(35)37/h7-12,36-37H,13-22H2,1-6H3
InChIKeyIONORIWGPDFHKP-UHFFFAOYSA-N
MW602.73 g/mol
LogP2.20
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate (PubChem CID 123695453) has the molecular formula C31H46N4O8 and a molecular weight of 602.73 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate
PubChem CID123695453
Molecular FormulaC31H46N4O8
Molecular Weight602.73 g/mol
Exact Mass602.33
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2ccc(CC(=O)On3c(O)ccc3O)cc2)CC1
InChIInChI=1S/C31H46N4O8/c1-30(2,3)41-28(39)21-33-15-13-32(14-16-34(18-17-33)22-29(40)42-31(4,5)6)20-24-9-7-23(8-10-24)19-27(38)43-35-25(36)11-12-26(35)37/h7-12,36-37H,13-22H2,1-6H3
InChIKeyIONORIWGPDFHKP-UHFFFAOYSA-N
XLogP2.20
TPSA134.01 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[4-[[4-(methylamino)phenyl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134831321
tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 50936681
(2,5-dihydroxypyrrol-1-yl) 2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetate
CID 123238025
tert-butyl 2-[4-(5,5-dimethyl-2-methylidenehexyl)-7-[[4-[2-(2-oxopyrrolidin-1-yl)oxyprop-2-enyl]phenyl]methyl]-1,4,7-triazonan-1-yl]acetate
CID 155110941
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;2-[4-(carboxymethyl)-7-[(4-hydroxyphenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;4-methylphenol
CID 157150802
tert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate
CID 121207703
tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetate
CID 9127701
tert-butyl 2-[4-[(4-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetate
CID 126497740
1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate
CID 91216455
2-[4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 123369647
tert-butyl 2-[4-[2-hydroxy-2-(4-hydroxyphenyl)acetyl]piperazin-1-yl]acetate
CID 171677104
tert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate
CID 54472893

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate (CID 123695453) is (2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2ccc(CC(=O)On3c(O)ccc3O)cc2)CC1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate?
The InChIKey is IONORIWGPDFHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O8/c1-30(2,3)41-28(39)21-33-15-13-32(14-16-34(18-17-33)22-29(40)42-31(4,5)6)20-24-9-7-23(8-10-24)19-27(38)43-35-25(36)11-12-26(35)37/h7-12,36-37H,13-22H2,1-6H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate has a molecular weight of 602.73 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[4-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]phenyl]acetate is sourced from PubChem (CID 123695453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).