(3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

C30H38N4O6S — CID 23806678

IUPAC(3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESO=C(CS)NCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2[C@@H]1c1cccc(OCCO)c1
InChIInChI=1S/C30H38N4O6S/c35-14-15-40-22-11-7-10-21(17-22)27-23(28(37)32-13-6-2-5-12-31-26(36)19-41)18-25-29(38)33-24(30(39)34(25)27)16-20-8-3-1-4-9-20/h1,3-4,7-11,17,23-25,27,35,41H,2,5-6,12-16,18-19H2,(H,31,36)(H,32,37)(H,33,38)/t23-,24+,25-,27-/m1/s1
InChIKeyOJBZBQUANNOWJV-SPGPFUFCSA-N
MW582.72 g/mol
LogP1.39
Rot. Bonds14

About (3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

(3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (PubChem CID 23806678) has the molecular formula C30H38N4O6S and a molecular weight of 582.72 g/mol. Its IUPAC name is (3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
PubChem CID23806678
Molecular FormulaC30H38N4O6S
Molecular Weight582.72 g/mol
Exact Mass582.25
IUPAC Name(3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESO=C(CS)NCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2[C@@H]1c1cccc(OCCO)c1
InChIInChI=1S/C30H38N4O6S/c35-14-15-40-22-11-7-10-21(17-22)27-23(28(37)32-13-6-2-5-12-31-26(36)19-41)18-25-29(38)33-24(30(39)34(25)27)16-20-8-3-1-4-9-20/h1,3-4,7-11,17,23-25,27,35,41H,2,5-6,12-16,18-19H2,(H,31,36)(H,32,37)(H,33,38)/t23-,24+,25-,27-/m1/s1
InChIKeyOJBZBQUANNOWJV-SPGPFUFCSA-N
XLogP1.39
TPSA137.07 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.72
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide with MolForge

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Related Compounds

(3S,6S,7R,8aR)-3-(4-aminobutyl)-N-(6-aminohexyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 23919074
(3S,6S,7R,8aR)-3-(4-acetamidobutyl)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 23834871
(3R,5R,6S,9S)-N-(5-aminopentyl)-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
CID 23863724
(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
CID 23834876
(3R,5R,6S,9S)-N-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
CID 24868970
(3S,6R,7S,8aS)-3-benzyl-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid
CID 23863736
(3S,5S,6R,9S)-6-(4-hydroxyphenyl)-2,8-dioxo-N-[6-[(2-sulfanylacetyl)amino]hexyl]-1,7-diazatricyclo[7.3.0.03,7]dodecane-5-carboxamide
CID 23777030
4-[(3S,6S,7R,8aR)-7-(6-aminohexylcarbamoyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylazanium
CID 23975059
(1S,3S,8R)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 118795268
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
CID 6951076
benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate
CID 44542738
3-(2-phenylethoxy)-N-[8-[[3-(2-phenylethoxy)benzoyl]amino]octyl]benzamide
CID 17233441

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of (3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (CID 23806678) is (3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for (3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for (3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is O=C(CS)NCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2[C@@H]1c1cccc(OCCO)c1.
What is the InChIKey of (3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The InChIKey is OJBZBQUANNOWJV-SPGPFUFCSA-N. The full InChI is InChI=1S/C30H38N4O6S/c35-14-15-40-22-11-7-10-21(17-22)27-23(28(37)32-13-6-2-5-12-31-26(36)19-41)18-25-29(38)33-24(30(39)34(25)27)16-20-8-3-1-4-9-20/h1,3-4,7-11,17,23-25,27,35,41H,2,5-6,12-16,18-19H2,(H,31,36)(H,32,37)(H,33,38)/t23-,24+,25-,27-/m1/s1.
What are the key properties of (3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
(3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide has a molecular weight of 582.72 g/mol, XLogP of 1.39, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,8aR)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 23806678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).