2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(4-hydroxybutoxy)phenoxy]acetic acid;hydrobromide

C30H41BrN4O7 — CID 67139385

IUPAC2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(4-hydroxybutoxy)phenoxy]acetic acid;hydrobromide
SMILESBr.[H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(OCCCCO)c(OCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C30H40N4O7.BrH/c1-30(2,3)22-11-18(13-25(40-10-8-7-9-35)27(22)41-17-26(37)38)24(36)16-34-15-19-12-23(33(5)6)21(29(39)32-4)14-20(19)28(34)31;/h11-14,31,35H,7-10,15-17H2,1-6H3,(H,32,39)(H,37,38);1H/b31-28-;
InChIKeyAQTAOXLEDNPGCT-GIBMLHLSSA-N
MW649.58 g/mol
LogP3.63
Rot. Bonds13

About 2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(4-hydroxybutoxy)phenoxy]acetic acid;hydrobromide

2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(4-hydroxybutoxy)phenoxy]acetic acid;hydrobromide (PubChem CID 67139385) has the molecular formula C30H41BrN4O7 and a molecular weight of 649.58 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(4-hydroxybutoxy)phenoxy]acetic acid;hydrobromide.

Molecular Properties

Compound Name2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(4-hydroxybutoxy)phenoxy]acetic acid;hydrobromide
PubChem CID67139385
Molecular FormulaC30H41BrN4O7
Molecular Weight649.58 g/mol
Exact Mass648.22
IUPAC Name2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(4-hydroxybutoxy)phenoxy]acetic acid;hydrobromide
SMILESBr.[H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(OCCCCO)c(OCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C30H40N4O7.BrH/c1-30(2,3)22-11-18(13-25(40-10-8-7-9-35)27(22)41-17-26(37)38)24(36)16-34-15-19-12-23(33(5)6)21(29(39)32-4)14-20(19)28(34)31;/h11-14,31,35H,7-10,15-17H2,1-6H3,(H,32,39)(H,37,38);1H/b31-28-;
InChIKeyAQTAOXLEDNPGCT-GIBMLHLSSA-N
XLogP3.63
TPSA152.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.58
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-tert-butyl-5-(dimethylamino)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 25101716
4-[3-tert-butyl-2-(3-carboxypropoxy)-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoic acid
CID 67139314
2-[2-[3-tert-butyl-4-methoxy-5-[2-methoxyethyl(methyl)amino]phenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 67137919
2-[2-tert-butyl-6-(diethylamino)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid
CID 67136954
2-[2-[3-tert-butyl-5-[ethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 67138392
2-[2-[3-tert-butyl-5-(3,4-dihydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 67138624
2-[2-(3-tert-butyl-4-methoxy-5-pyrrolidin-1-ylphenyl)-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 58910020
4-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-[ethyl(methyl)amino]phenoxy]butanoic acid;hydrobromide
CID 69459895
2-[1-[3-tert-butyl-5-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide
CID 69457836
5-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pent-4-enoxyphenoxy]pentanoic acid
CID 67137397
2-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid
CID 67136820
2-[2-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrochloride
CID 67139447

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(4-hydroxybutoxy)phenoxy]acetic acid;hydrobromide?
The IUPAC name of 2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(4-hydroxybutoxy)phenoxy]acetic acid;hydrobromide (CID 67139385) is 2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(4-hydroxybutoxy)phenoxy]acetic acid;hydrobromide.
What is the SMILES notation for 2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(4-hydroxybutoxy)phenoxy]acetic acid;hydrobromide?
The canonical SMILES for 2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(4-hydroxybutoxy)phenoxy]acetic acid;hydrobromide is Br.[H]/N=C1/c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc(OCCCCO)c(OCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(4-hydroxybutoxy)phenoxy]acetic acid;hydrobromide?
The InChIKey is AQTAOXLEDNPGCT-GIBMLHLSSA-N. The full InChI is InChI=1S/C30H40N4O7.BrH/c1-30(2,3)22-11-18(13-25(40-10-8-7-9-35)27(22)41-17-26(37)38)24(36)16-34-15-19-12-23(33(5)6)21(29(39)32-4)14-20(19)28(34)31;/h11-14,31,35H,7-10,15-17H2,1-6H3,(H,32,39)(H,37,38);1H/b31-28-;.
What are the key properties of 2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(4-hydroxybutoxy)phenoxy]acetic acid;hydrobromide?
2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(4-hydroxybutoxy)phenoxy]acetic acid;hydrobromide has a molecular weight of 649.58 g/mol, XLogP of 3.63, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-4-[2-[6-(dimethylamino)-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-6-(4-hydroxybutoxy)phenoxy]acetic acid;hydrobromide is sourced from PubChem (CID 67139385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).