N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide

C23H31N3O5S — CID 55879584

IUPACN-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCNC(=O)C(CCSC)N2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C23H31N3O5S/c1-31-16-9-7-15(8-10-16)20(27)24-12-13-25-21(28)19(11-14-32-2)26-22(29)17-5-3-4-6-18(17)23(26)30/h7-10,17-19H,3-6,11-14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyIBEGZNCRKFGTNK-UHFFFAOYSA-N
MW461.58 g/mol
LogP1.84
Rot. Bonds10

About N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide

N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide (PubChem CID 55879584) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide
PubChem CID55879584
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC NameN-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCNC(=O)C(CCSC)N2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C23H31N3O5S/c1-31-16-9-7-15(8-10-16)20(27)24-12-13-25-21(28)19(11-14-32-2)26-22(29)17-5-3-4-6-18(17)23(26)30/h7-10,17-19H,3-6,11-14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyIBEGZNCRKFGTNK-UHFFFAOYSA-N
XLogP1.84
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide with MolForge

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Related Compounds

(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]-4-methylsulfanylbutanamide
CID 40938110
methyl 4-[[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanylbutanoyl]amino]benzoate
CID 124791192
N-(3,4-dimethoxyphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
CID 18096121
N-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
CID 55592194
(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-acetylphenyl)-4-methylsulfanylbutanamide
CID 51531916
[3-(benzylcarbamoyl)phenyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate
CID 55433524
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide
CID 124772166
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]-4-methylsulfanylbutanehydrazide
CID 55433518
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 24509116
N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide
CID 55960223
(2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-methoxyphenyl)-4-methylsulfanylbutanamide
CID 40966756
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide (CID 55879584) is N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCNC(=O)C(CCSC)N2C(=O)C3CCCCC3C2=O)cc1.
What is the InChIKey of N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide?
The InChIKey is IBEGZNCRKFGTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-31-16-9-7-15(8-10-16)20(27)24-12-13-25-21(28)19(11-14-32-2)26-22(29)17-5-3-4-6-18(17)23(26)30/h7-10,17-19H,3-6,11-14H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide?
N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide has a molecular weight of 461.58 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 55879584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).