2-[3-[2-hydroxyethyl-[2-[2-hydroxyethyl-[2-[2-methylpropyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetic acid

C24H35N5O10 — CID 163239014

IUPAC2-[3-[2-hydroxyethyl-[2-[2-hydroxyethyl-[2-[2-methylpropyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetic acid
SMILESCC(C)CN(CC(=O)N(CCO)CC(=O)N(CCO)CCC(=O)NCC(=O)O)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H35N5O10/c1-17(2)14-28(24(37)18-3-5-19(6-4-18)29(38)39)16-22(34)27(10-12-31)15-21(33)26(9-11-30)8-7-20(32)25-13-23(35)36/h3-6,17,30-31H,7-16H2,1-2H3,(H,25,32)(H,35,36)
InChIKeyKNCDINQBOICANB-UHFFFAOYSA-N
MW553.57 g/mol
LogP-1.07
Rot. Bonds17

About 2-[3-[2-hydroxyethyl-[2-[2-hydroxyethyl-[2-[2-methylpropyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetic acid

2-[3-[2-hydroxyethyl-[2-[2-hydroxyethyl-[2-[2-methylpropyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetic acid (PubChem CID 163239014) has the molecular formula C24H35N5O10 and a molecular weight of 553.57 g/mol. Its IUPAC name is 2-[3-[2-hydroxyethyl-[2-[2-hydroxyethyl-[2-[2-methylpropyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[2-hydroxyethyl-[2-[2-hydroxyethyl-[2-[2-methylpropyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetic acid
PubChem CID163239014
Molecular FormulaC24H35N5O10
Molecular Weight553.57 g/mol
Exact Mass553.24
IUPAC Name2-[3-[2-hydroxyethyl-[2-[2-hydroxyethyl-[2-[2-methylpropyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetic acid
SMILESCC(C)CN(CC(=O)N(CCO)CC(=O)N(CCO)CCC(=O)NCC(=O)O)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H35N5O10/c1-17(2)14-28(24(37)18-3-5-19(6-4-18)29(38)39)16-22(34)27(10-12-31)15-21(33)26(9-11-30)8-7-20(32)25-13-23(35)36/h3-6,17,30-31H,7-16H2,1-2H3,(H,25,32)(H,35,36)
InChIKeyKNCDINQBOICANB-UHFFFAOYSA-N
XLogP-1.07
TPSA210.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.57
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide
CID 43573013
ethanol;2-[3-[2-hydroxyethyl(propanoyl)amino]propanoylamino]acetic acid;2-methylpropane
CID 163239020
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid
CID 119171145
N',N'-bis(2-methylpropyl)-N-(4-nitrobenzenecarbothioyl)propanediamide
CID 3073747
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide
CID 42665024
(2S)-2-[3-[[2-[[2-[benzoyl(butyl)amino]acetyl]-(2-hydroxyethyl)amino]acetyl]-(2-hydroxyethyl)amino]propanoylamino]-4-methylpentanoic acid
CID 170390860
N-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-N-[3-(diethylamino)propyl]-4-nitrobenzamide;ethanol;oxalic acid;dihydrate
CID 110169527
N-[2-(diethylamino)ethyl]-N-[2-[di(propan-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide;oxalic acid
CID 110193982
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide
CID 1062339
3-[2-hydroxyethyl-(4-methylbenzoyl)amino]propanoic acid
CID 82324694
1-N,1-N,4-N,4-N-tetrakis(2-methylpropyl)benzene-1,4-dicarboxamide
CID 3616296
2-[2-methoxyethyl-[3-[(4-nitrobenzoyl)amino]propanoyl]amino]acetic acid
CID 119188821

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-hydroxyethyl-[2-[2-hydroxyethyl-[2-[2-methylpropyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetic acid?
The IUPAC name of 2-[3-[2-hydroxyethyl-[2-[2-hydroxyethyl-[2-[2-methylpropyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetic acid (CID 163239014) is 2-[3-[2-hydroxyethyl-[2-[2-hydroxyethyl-[2-[2-methylpropyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-[2-hydroxyethyl-[2-[2-hydroxyethyl-[2-[2-methylpropyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetic acid?
The canonical SMILES for 2-[3-[2-hydroxyethyl-[2-[2-hydroxyethyl-[2-[2-methylpropyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetic acid is CC(C)CN(CC(=O)N(CCO)CC(=O)N(CCO)CCC(=O)NCC(=O)O)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[3-[2-hydroxyethyl-[2-[2-hydroxyethyl-[2-[2-methylpropyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetic acid?
The InChIKey is KNCDINQBOICANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O10/c1-17(2)14-28(24(37)18-3-5-19(6-4-18)29(38)39)16-22(34)27(10-12-31)15-21(33)26(9-11-30)8-7-20(32)25-13-23(35)36/h3-6,17,30-31H,7-16H2,1-2H3,(H,25,32)(H,35,36).
What are the key properties of 2-[3-[2-hydroxyethyl-[2-[2-hydroxyethyl-[2-[2-methylpropyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetic acid?
2-[3-[2-hydroxyethyl-[2-[2-hydroxyethyl-[2-[2-methylpropyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetic acid has a molecular weight of 553.57 g/mol, XLogP of -1.07, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-hydroxyethyl-[2-[2-hydroxyethyl-[2-[2-methylpropyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetic acid is sourced from PubChem (CID 163239014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).