[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate

C21H27N3O6 — CID 70449727

IUPAC[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate
SMILESCc1ccc(C(=O)c2ccc(CC(=O)NCC(=O)OCC(N)(CO)CO)n2C)cc1
InChIInChI=1S/C21H27N3O6/c1-14-3-5-15(6-4-14)20(29)17-8-7-16(24(17)2)9-18(27)23-10-19(28)30-13-21(22,11-25)12-26/h3-8,25-26H,9-13,22H2,1-2H3,(H,23,27)
InChIKeyQOCNIIIGJNIOKK-UHFFFAOYSA-N
MW417.46 g/mol
LogP-0.55
Rot. Bonds10

About [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate

[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate (PubChem CID 70449727) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate.

Molecular Properties

Compound Name[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate
PubChem CID70449727
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate
SMILESCc1ccc(C(=O)c2ccc(CC(=O)NCC(=O)OCC(N)(CO)CO)n2C)cc1
InChIInChI=1S/C21H27N3O6/c1-14-3-5-15(6-4-14)20(29)17-8-7-16(24(17)2)9-18(27)23-10-19(28)30-13-21(22,11-25)12-26/h3-8,25-26H,9-13,22H2,1-2H3,(H,23,27)
InChIKeyQOCNIIIGJNIOKK-UHFFFAOYSA-N
XLogP-0.55
TPSA143.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate with MolForge

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Related Compounds

amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane
CID 171511988
(2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid
CID 70449011
2-(diethylamino)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrochloride
CID 67460465
(2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate
CID 70449139
N-[3-bromo-4-[[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methyl]phenyl]methanesulfonamide
CID 70100389
2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 54131688
ethyl 4-[2-[2-[(4-methylbenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate
CID 9114290
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
CID 67705084
[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methanetricarboxylic acid
CID 141156033
[4-[2-[2-(propanoylamino)acetyl]oxyacetyl]phenyl] 4-methylbenzoate
CID 4266462
2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 67677357
3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide
CID 67611803

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate?
The IUPAC name of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate (CID 70449727) is [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate.
What is the SMILES notation for [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate?
The canonical SMILES for [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate is Cc1ccc(C(=O)c2ccc(CC(=O)NCC(=O)OCC(N)(CO)CO)n2C)cc1.
What is the InChIKey of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate?
The InChIKey is QOCNIIIGJNIOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-14-3-5-15(6-4-14)20(29)17-8-7-16(24(17)2)9-18(27)23-10-19(28)30-13-21(22,11-25)12-26/h3-8,25-26H,9-13,22H2,1-2H3,(H,23,27).
What are the key properties of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate?
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate has a molecular weight of 417.46 g/mol, XLogP of -0.55, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate is sourced from PubChem (CID 70449727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).