(2S)-2-[(1,3-dioxoisoindol-2-yl)methyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid

C26H26N4O6 — CID 139660576

IUPAC(2S)-2-[(1,3-dioxoisoindol-2-yl)methyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)CC(=NO)C(=O)N(CN1C(=O)c2ccccc2C1=O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C26H26N4O6/c1-15(2)11-21(28-36)25(33)29(14-30-23(31)18-8-3-4-9-19(18)24(30)32)22(26(34)35)12-16-13-27-20-10-6-5-7-17(16)20/h3-10,13,15,22,27,36H,11-12,14H2,1-2H3,(H,34,35)/t22-/m0/s1
InChIKeyIONPULOQHCHSCN-QFIPXVFZSA-N
MW490.52 g/mol
LogP3.12
Rot. Bonds9

About (2S)-2-[(1,3-dioxoisoindol-2-yl)methyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[(1,3-dioxoisoindol-2-yl)methyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 139660576) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is (2S)-2-[(1,3-dioxoisoindol-2-yl)methyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,3-dioxoisoindol-2-yl)methyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID139660576
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC Name(2S)-2-[(1,3-dioxoisoindol-2-yl)methyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)CC(=NO)C(=O)N(CN1C(=O)c2ccccc2C1=O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C26H26N4O6/c1-15(2)11-21(28-36)25(33)29(14-30-23(31)18-8-3-4-9-19(18)24(30)32)22(26(34)35)12-16-13-27-20-10-6-5-7-17(16)20/h3-10,13,15,22,27,36H,11-12,14H2,1-2H3,(H,34,35)/t22-/m0/s1
InChIKeyIONPULOQHCHSCN-QFIPXVFZSA-N
XLogP3.12
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2-cyanoethyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 139761853
2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 51362594
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 155269443
(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 90882540
2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 11845681
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxopentanoyl)amino]propanoic acid
CID 70180214
2-(1H-indol-3-ylmethyl)isoindole-1,3-dione
CID 12504745
2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanamide
CID 69397355
2-(dihydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 75107009

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,3-dioxoisoindol-2-yl)methyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(1,3-dioxoisoindol-2-yl)methyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 139660576) is (2S)-2-[(1,3-dioxoisoindol-2-yl)methyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(1,3-dioxoisoindol-2-yl)methyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(1,3-dioxoisoindol-2-yl)methyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)CC(=NO)C(=O)N(CN1C(=O)c2ccccc2C1=O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[(1,3-dioxoisoindol-2-yl)methyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is IONPULOQHCHSCN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26N4O6/c1-15(2)11-21(28-36)25(33)29(14-30-23(31)18-8-3-4-9-19(18)24(30)32)22(26(34)35)12-16-13-27-20-10-6-5-7-17(16)20/h3-10,13,15,22,27,36H,11-12,14H2,1-2H3,(H,34,35)/t22-/m0/s1.
What are the key properties of (2S)-2-[(1,3-dioxoisoindol-2-yl)methyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[(1,3-dioxoisoindol-2-yl)methyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 490.52 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,3-dioxoisoindol-2-yl)methyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 139660576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).