(2S)-3-methyl-2-[3-oxo-5-[5-(4-pentylanilino)-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid

C29H33N3O3 — CID 67344680

IUPAC(2S)-3-methyl-2-[3-oxo-5-[5-(4-pentylanilino)-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid
SMILESCCCCCc1ccc(Nc2ccc(-c3ccc4c(c3)C(=O)N([C@H](C(=O)O)C(C)C)C4)nc2)cc1
InChIInChI=1S/C29H33N3O3/c1-4-5-6-7-20-8-12-23(13-9-20)31-24-14-15-26(30-17-24)21-10-11-22-18-32(28(33)25(22)16-21)27(19(2)3)29(34)35/h8-17,19,27,31H,4-7,18H2,1-3H3,(H,34,35)/t27-/m0/s1
InChIKeyFEHVZKAYEBHURT-MHZLTWQESA-N
MW471.60 g/mol
LogP6.29
Rot. Bonds10

About (2S)-3-methyl-2-[3-oxo-5-[5-(4-pentylanilino)-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid

(2S)-3-methyl-2-[3-oxo-5-[5-(4-pentylanilino)-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid (PubChem CID 67344680) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is (2S)-3-methyl-2-[3-oxo-5-[5-(4-pentylanilino)-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[3-oxo-5-[5-(4-pentylanilino)-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid
PubChem CID67344680
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name(2S)-3-methyl-2-[3-oxo-5-[5-(4-pentylanilino)-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid
SMILESCCCCCc1ccc(Nc2ccc(-c3ccc4c(c3)C(=O)N([C@H](C(=O)O)C(C)C)C4)nc2)cc1
InChIInChI=1S/C29H33N3O3/c1-4-5-6-7-20-8-12-23(13-9-20)31-24-14-15-26(30-17-24)21-10-11-22-18-32(28(33)25(22)16-21)27(19(2)3)29(34)35/h8-17,19,27,31H,4-7,18H2,1-3H3,(H,34,35)/t27-/m0/s1
InChIKeyFEHVZKAYEBHURT-MHZLTWQESA-N
XLogP6.29
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-3-methyl-2-[3-oxo-5-[5-(4-pentylanilino)-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate
CID 67306796
2-[5-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67307004
(2S)-3-methyl-2-[5-[2-methyl-4-[(4-pentylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67307584
3-methyl-2-[5-(5-nitro-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67308126
(2S)-2-[5-[4-[(4-butoxybenzoyl)amino]-2-methoxyphenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306972
(2S)-3-methyl-2-[5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67306962
[1-[3-oxo-5-[4-(4-pentylanilino)phenyl]-1H-isoindol-2-yl]cyclopentyl] formate
CID 87352558
4-(4-pentylphenyl)-N-[4-(4-pentylphenyl)phenyl]aniline
CID 70991869
N-[3,5-bis[[6-(4-pentylphenyl)pyridine-3-carbonyl]amino]phenyl]-6-(4-pentylphenyl)pyridine-3-carboxamide
CID 140904471
4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline
CID 102049508
5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
CID 139839622
3-methyl-2-[5-[4-(naphthalene-2-carbonylamino)-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67307693

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[3-oxo-5-[5-(4-pentylanilino)-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[3-oxo-5-[5-(4-pentylanilino)-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid (CID 67344680) is (2S)-3-methyl-2-[3-oxo-5-[5-(4-pentylanilino)-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[3-oxo-5-[5-(4-pentylanilino)-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[3-oxo-5-[5-(4-pentylanilino)-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid is CCCCCc1ccc(Nc2ccc(-c3ccc4c(c3)C(=O)N([C@H](C(=O)O)C(C)C)C4)nc2)cc1.
What is the InChIKey of (2S)-3-methyl-2-[3-oxo-5-[5-(4-pentylanilino)-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid?
The InChIKey is FEHVZKAYEBHURT-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33N3O3/c1-4-5-6-7-20-8-12-23(13-9-20)31-24-14-15-26(30-17-24)21-10-11-22-18-32(28(33)25(22)16-21)27(19(2)3)29(34)35/h8-17,19,27,31H,4-7,18H2,1-3H3,(H,34,35)/t27-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[3-oxo-5-[5-(4-pentylanilino)-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid?
(2S)-3-methyl-2-[3-oxo-5-[5-(4-pentylanilino)-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid has a molecular weight of 471.60 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[3-oxo-5-[5-(4-pentylanilino)-2-pyridinyl]-1H-isoindol-2-yl]butanoic acid is sourced from PubChem (CID 67344680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).