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

C33H39N7O4S — CID 10009177

IUPAC(6S,8aS)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(1-carbamimidoylpiperidin-3-yl)-1-oxopropan-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)N1CCCC(C[C@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nc3ccccc3s2)C1
InChIInChI=1S/C33H39N7O4S/c34-33(35)38-16-6-9-22(18-38)17-25(30(43)32-37-24-10-4-5-11-27(24)45-32)36-31(44)26-14-13-23-19-39(20-29(42)40(23)26)28(41)15-12-21-7-2-1-3-8-21/h1-5,7-8,10-11,22-23,25-26H,6,9,12-20H2,(H3,34,35)(H,36,44)/t22?,23-,25-,26-/m0/s1
InChIKeyXCVRAVMOZULGSZ-UASABWJQSA-N
MW629.79 g/mol
LogP2.79
Rot. Bonds9

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

(6S,8aS)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(1-carbamimidoylpiperidin-3-yl)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 10009177) has the molecular formula C33H39N7O4S and a molecular weight of 629.79 g/mol. Its IUPAC name is (6S,8aS)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(1-carbamimidoylpiperidin-3-yl)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name(6S,8aS)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(1-carbamimidoylpiperidin-3-yl)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
PubChem CID10009177
Molecular FormulaC33H39N7O4S
Molecular Weight629.79 g/mol
Exact Mass629.28
IUPAC Name(6S,8aS)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(1-carbamimidoylpiperidin-3-yl)-1-oxopropan-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)N1CCCC(C[C@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nc3ccccc3s2)C1
InChIInChI=1S/C33H39N7O4S/c34-33(35)38-16-6-9-22(18-38)17-25(30(43)32-37-24-10-4-5-11-27(24)45-32)36-31(44)26-14-13-23-19-39(20-29(42)40(23)26)28(41)15-12-21-7-2-1-3-8-21/h1-5,7-8,10-11,22-23,25-26H,6,9,12-20H2,(H3,34,35)(H,36,44)/t22?,23-,25-,26-/m0/s1
InChIKeyXCVRAVMOZULGSZ-UASABWJQSA-N
XLogP2.79
TPSA152.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.79
LogP ≤ 52.79
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'}

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Frequently Asked Questions

What is the IUPAC name of (6S,8aS)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(1-carbamimidoylpiperidin-3-yl)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The IUPAC name of (6S,8aS)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(1-carbamimidoylpiperidin-3-yl)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide (CID 10009177) is (6S,8aS)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(1-carbamimidoylpiperidin-3-yl)-1-oxopropan-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 (6S,8aS)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(1-carbamimidoylpiperidin-3-yl)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The canonical SMILES for (6S,8aS)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(1-carbamimidoylpiperidin-3-yl)-1-oxopropan-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)N1CCCC(C[C@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nc3ccccc3s2)C1.
What is the InChIKey of (6S,8aS)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(1-carbamimidoylpiperidin-3-yl)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The InChIKey is XCVRAVMOZULGSZ-UASABWJQSA-N. The full InChI is InChI=1S/C33H39N7O4S/c34-33(35)38-16-6-9-22(18-38)17-25(30(43)32-37-24-10-4-5-11-27(24)45-32)36-31(44)26-14-13-23-19-39(20-29(42)40(23)26)28(41)15-12-21-7-2-1-3-8-21/h1-5,7-8,10-11,22-23,25-26H,6,9,12-20H2,(H3,34,35)(H,36,44)/t22?,23-,25-,26-/m0/s1.
What are the key properties of (6S,8aS)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(1-carbamimidoylpiperidin-3-yl)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide?
(6S,8aS)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(1-carbamimidoylpiperidin-3-yl)-1-oxopropan-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 629.79 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aS)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(1-carbamimidoylpiperidin-3-yl)-1-oxopropan-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 10009177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).