(8aS)-N-[3-(1-carbamimidoylpiperidin-2-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide

C29H37N7O4S — CID 54462962

IUPAC(8aS)-N-[3-(1-carbamimidoylpiperidin-2-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES[H]/N=C(\N)N1CCCCC1CC(NC(=O)C1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N12)C(=O)c1nccs1
InChIInChI=1S/C29H37N7O4S/c30-29(31)35-14-5-4-8-20(35)16-22(26(39)28-32-13-15-41-28)33-27(40)23-11-10-21-17-34(18-25(38)36(21)23)24(37)12-9-19-6-2-1-3-7-19/h1-3,6-7,13,15,20-23H,4-5,8-12,14,16-18H2,(H3,30,31)(H,33,40)/t20?,21-,22?,23?/m0/s1
InChIKeyXCWSOBCYJFURCB-DRRCPKSPSA-N
MW579.73 g/mol
LogP1.78
Rot. Bonds9

About (8aS)-N-[3-(1-carbamimidoylpiperidin-2-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide

(8aS)-N-[3-(1-carbamimidoylpiperidin-2-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 54462962) has the molecular formula C29H37N7O4S and a molecular weight of 579.73 g/mol. Its IUPAC name is (8aS)-N-[3-(1-carbamimidoylpiperidin-2-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name(8aS)-N-[3-(1-carbamimidoylpiperidin-2-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
PubChem CID54462962
Molecular FormulaC29H37N7O4S
Molecular Weight579.73 g/mol
Exact Mass579.26
IUPAC Name(8aS)-N-[3-(1-carbamimidoylpiperidin-2-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES[H]/N=C(\N)N1CCCCC1CC(NC(=O)C1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N12)C(=O)c1nccs1
InChIInChI=1S/C29H37N7O4S/c30-29(31)35-14-5-4-8-20(35)16-22(26(39)28-32-13-15-41-28)33-27(40)23-11-10-21-17-34(18-25(38)36(21)23)24(37)12-9-19-6-2-1-3-7-19/h1-3,6-7,13,15,20-23H,4-5,8-12,14,16-18H2,(H3,30,31)(H,33,40)/t20?,21-,22?,23?/m0/s1
InChIKeyXCWSOBCYJFURCB-DRRCPKSPSA-N
XLogP1.78
TPSA152.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.73
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8aS)-N-[3-(1-carbamimidoylpiperidin-2-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aS)-N-[3-(1-carbamimidoylpiperidin-2-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The IUPAC name of (8aS)-N-[3-(1-carbamimidoylpiperidin-2-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide (CID 54462962) is (8aS)-N-[3-(1-carbamimidoylpiperidin-2-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide.
What is the SMILES notation for (8aS)-N-[3-(1-carbamimidoylpiperidin-2-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The canonical SMILES for (8aS)-N-[3-(1-carbamimidoylpiperidin-2-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide is [H]/N=C(\N)N1CCCCC1CC(NC(=O)C1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N12)C(=O)c1nccs1.
What is the InChIKey of (8aS)-N-[3-(1-carbamimidoylpiperidin-2-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The InChIKey is XCWSOBCYJFURCB-DRRCPKSPSA-N. The full InChI is InChI=1S/C29H37N7O4S/c30-29(31)35-14-5-4-8-20(35)16-22(26(39)28-32-13-15-41-28)33-27(40)23-11-10-21-17-34(18-25(38)36(21)23)24(37)12-9-19-6-2-1-3-7-19/h1-3,6-7,13,15,20-23H,4-5,8-12,14,16-18H2,(H3,30,31)(H,33,40)/t20?,21-,22?,23?/m0/s1.
What are the key properties of (8aS)-N-[3-(1-carbamimidoylpiperidin-2-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
(8aS)-N-[3-(1-carbamimidoylpiperidin-2-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 579.73 g/mol, XLogP of 1.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-N-[3-(1-carbamimidoylpiperidin-2-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 54462962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).