(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

C26H38N4O5S — CID 23834876

IUPAC(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
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCCCCNC(=O)CS)[C@H](c3ccc(O)cc3)N2C1=O
InChIInChI=1S/C26H38N4O5S/c1-16(2)13-20-26(35)30-21(25(34)29-20)14-19(23(30)17-7-9-18(31)10-8-17)24(33)28-12-6-4-3-5-11-27-22(32)15-36/h7-10,16,19-21,23,31,36H,3-6,11-15H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)/t19-,20-,21-,23-/m0/s1
InChIKeyTYHUNUBDCQKJAE-FKEBYFGASA-N
MW518.68 g/mol
LogP1.92
Rot. Bonds12

About (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

(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 (PubChem CID 23834876) has the molecular formula C26H38N4O5S and a molecular weight of 518.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23834876
Molecular FormulaC26H38N4O5S
Molecular Weight518.68 g/mol
Exact Mass518.26
IUPAC Name(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
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCCCCNC(=O)CS)[C@H](c3ccc(O)cc3)N2C1=O
InChIInChI=1S/C26H38N4O5S/c1-16(2)13-20-26(35)30-21(25(34)29-20)14-19(23(30)17-7-9-18(31)10-8-17)24(33)28-12-6-4-3-5-11-27-22(32)15-36/h7-10,16,19-21,23,31,36H,3-6,11-15H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)/t19-,20-,21-,23-/m0/s1
InChIKeyTYHUNUBDCQKJAE-FKEBYFGASA-N
XLogP1.92
TPSA127.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 51.92
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCCCCNC(=O)CS)[C@H](c3ccc(O)cc3)N2C1=O.
What is the InChIKey of (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?
The InChIKey is TYHUNUBDCQKJAE-FKEBYFGASA-N. The full InChI is InChI=1S/C26H38N4O5S/c1-16(2)13-20-26(35)30-21(25(34)29-20)14-19(23(30)17-7-9-18(31)10-8-17)24(33)28-12-6-4-3-5-11-27-22(32)15-36/h7-10,16,19-21,23,31,36H,3-6,11-15H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)/t19-,20-,21-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 518.68 g/mol, XLogP of 1.92, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23834876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).