(6S,8aS)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-(2,2-diphenylethylsulfonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide

C29H38N6O4S — CID 10030847

IUPAC(6S,8aS)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-(2,2-diphenylethylsulfonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES[H]/N=C(\N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)CC(c4ccccc4)c4ccccc4)CC(=O)N32)CC1
InChIInChI=1S/C29H38N6O4S/c30-29(31)33-15-13-21(14-16-33)17-32-28(37)26-12-11-24-18-34(19-27(36)35(24)26)40(38,39)20-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,21,24-26H,11-20H2,(H3,30,31)(H,32,37)/t24-,26-/m0/s1
InChIKeyNWYOPISXRMNIBC-AHWVRZQESA-N
MW566.73 g/mol
LogP1.55
Rot. Bonds8

About (6S,8aS)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-(2,2-diphenylethylsulfonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide

(6S,8aS)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-(2,2-diphenylethylsulfonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 10030847) has the molecular formula C29H38N6O4S and a molecular weight of 566.73 g/mol. Its IUPAC name is (6S,8aS)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-(2,2-diphenylethylsulfonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name(6S,8aS)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-(2,2-diphenylethylsulfonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
PubChem CID10030847
Molecular FormulaC29H38N6O4S
Molecular Weight566.73 g/mol
Exact Mass566.27
IUPAC Name(6S,8aS)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-(2,2-diphenylethylsulfonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES[H]/N=C(\N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)CC(c4ccccc4)c4ccccc4)CC(=O)N32)CC1
InChIInChI=1S/C29H38N6O4S/c30-29(31)33-15-13-21(14-16-33)17-32-28(37)26-12-11-24-18-34(19-27(36)35(24)26)40(38,39)20-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,21,24-26H,11-20H2,(H3,30,31)(H,32,37)/t24-,26-/m0/s1
InChIKeyNWYOPISXRMNIBC-AHWVRZQESA-N
XLogP1.55
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,8aS)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-(2,2-diphenylethylsulfonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The IUPAC name of (6S,8aS)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-(2,2-diphenylethylsulfonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide (CID 10030847) is (6S,8aS)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-(2,2-diphenylethylsulfonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide.
What is the SMILES notation for (6S,8aS)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-(2,2-diphenylethylsulfonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The canonical SMILES for (6S,8aS)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-(2,2-diphenylethylsulfonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide is [H]/N=C(\N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)CC(c4ccccc4)c4ccccc4)CC(=O)N32)CC1.
What is the InChIKey of (6S,8aS)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-(2,2-diphenylethylsulfonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The InChIKey is NWYOPISXRMNIBC-AHWVRZQESA-N. The full InChI is InChI=1S/C29H38N6O4S/c30-29(31)33-15-13-21(14-16-33)17-32-28(37)26-12-11-24-18-34(19-27(36)35(24)26)40(38,39)20-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,21,24-26H,11-20H2,(H3,30,31)(H,32,37)/t24-,26-/m0/s1.
What are the key properties of (6S,8aS)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-(2,2-diphenylethylsulfonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
(6S,8aS)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-(2,2-diphenylethylsulfonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 566.73 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aS)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-(2,2-diphenylethylsulfonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 10030847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).