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

C25H36N4O5S — CID 23777578

IUPAC(3S,6S,7R,8aR)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCCCNC(=O)CS)[C@@H](c3ccc(O)cc3)N2C1=O
InChIInChI=1S/C25H36N4O5S/c1-15(2)12-19-25(34)29-20(24(33)28-19)13-18(22(29)16-6-8-17(30)9-7-16)23(32)27-11-5-3-4-10-26-21(31)14-35/h6-9,15,18-20,22,30,35H,3-5,10-14H2,1-2H3,(H,26,31)(H,27,32)(H,28,33)/t18-,19+,20-,22-/m1/s1
InChIKeyWIQGOFAGXARMCY-XAPVIXHLSA-N
MW504.65 g/mol
LogP1.53
Rot. Bonds11

About (3S,6S,7R,8aR)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-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)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (PubChem CID 23777578) has the molecular formula C25H36N4O5S and a molecular weight of 504.65 g/mol. Its IUPAC name is (3S,6S,7R,8aR)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-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)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
PubChem CID23777578
Molecular FormulaC25H36N4O5S
Molecular Weight504.65 g/mol
Exact Mass504.24
IUPAC Name(3S,6S,7R,8aR)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCCCNC(=O)CS)[C@@H](c3ccc(O)cc3)N2C1=O
InChIInChI=1S/C25H36N4O5S/c1-15(2)12-19-25(34)29-20(24(33)28-19)13-18(22(29)16-6-8-17(30)9-7-16)23(32)27-11-5-3-4-10-26-21(31)14-35/h6-9,15,18-20,22,30,35H,3-5,10-14H2,1-2H3,(H,26,31)(H,27,32)(H,28,33)/t18-,19+,20-,22-/m1/s1
InChIKeyWIQGOFAGXARMCY-XAPVIXHLSA-N
XLogP1.53
TPSA127.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-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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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,8aR)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-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)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (CID 23777578) is (3S,6S,7R,8aR)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-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)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-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)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-N-[5-[(2-sulfanylacetyl)amino]pentyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is CC(C)C[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCCCNC(=O)CS)[C@@H](c3ccc(O)cc3)N2C1=O.
What is the InChIKey of (3S,6S,7R,8aR)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-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 WIQGOFAGXARMCY-XAPVIXHLSA-N. The full InChI is InChI=1S/C25H36N4O5S/c1-15(2)12-19-25(34)29-20(24(33)28-19)13-18(22(29)16-6-8-17(30)9-7-16)23(32)27-11-5-3-4-10-26-21(31)14-35/h6-9,15,18-20,22,30,35H,3-5,10-14H2,1-2H3,(H,26,31)(H,27,32)(H,28,33)/t18-,19+,20-,22-/m1/s1.
What are the key properties of (3S,6S,7R,8aR)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-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)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-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 504.65 g/mol, XLogP of 1.53, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,8aR)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-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 23777578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).