N-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanylacetamide

C19H29N3O4S — CID 139516972

IUPACN-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanylacetamide
SMILESO=C(CSCC(=O)NCC1CCC1)NCCN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C19H29N3O4S/c23-16(11-27-12-17(24)21-10-13-4-3-5-13)20-8-9-22-18(25)14-6-1-2-7-15(14)19(22)26/h13-15H,1-12H2,(H,20,23)(H,21,24)/t14-,15+
InChIKeyKAWAKEHWSMYDPK-GASCZTMLSA-N
MW395.53 g/mol
LogP0.93
Rot. Bonds9

About N-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanylacetamide

N-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanylacetamide (PubChem CID 139516972) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanylacetamide
PubChem CID139516972
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC NameN-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanylacetamide
SMILESO=C(CSCC(=O)NCC1CCC1)NCCN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C19H29N3O4S/c23-16(11-27-12-17(24)21-10-13-4-3-5-13)20-8-9-22-18(25)14-6-1-2-7-15(14)19(22)26/h13-15H,1-12H2,(H,20,23)(H,21,24)/t14-,15+
InChIKeyKAWAKEHWSMYDPK-GASCZTMLSA-N
XLogP0.93
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanylacetamide with MolForge

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Related Compounds

2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]ethyl]acetamide
CID 167261492
2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]ethyl]acetamide
CID 139516961
2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide
CID 139516916
2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-hydroxy-2-oxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 167260939
2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
CID 167261261
2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(2-oxoazepan-1-yl)ethyl]acetamide
CID 139516928
2-[2-[2-(5-tert-butyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide
CID 166506435
2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-N-[2-(2,6-dioxopiperidin-1-yl)ethyl]acetamide
CID 139516879
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 9098126
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119463720
2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-N-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethyl]acetamide
CID 139516849
tert-butyl N-[2-[(1S,5R)-2,4-dioxo-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]carbamate
CID 167260928

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanylacetamide (CID 139516972) is N-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanylacetamide is O=C(CSCC(=O)NCC1CCC1)NCCN1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of N-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanylacetamide?
The InChIKey is KAWAKEHWSMYDPK-GASCZTMLSA-N. The full InChI is InChI=1S/C19H29N3O4S/c23-16(11-27-12-17(24)21-10-13-4-3-5-13)20-8-9-22-18(25)14-6-1-2-7-15(14)19(22)26/h13-15H,1-12H2,(H,20,23)(H,21,24)/t14-,15+.
What are the key properties of N-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanylacetamide?
N-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 395.53 g/mol, XLogP of 0.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl]-2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 139516972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).