N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide

C20H31N5O4S — CID 171155630

IUPACN-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1Cc1ccsc1
InChIInChI=1S/C20H31N5O4S/c1-13(2)22-20(28)23-15-6-16-10-24(8-14-4-5-30-12-14)17(19(27)25(16)9-15)7-21-18(26)11-29-3/h4-5,12-13,15-17H,6-11H2,1-3H3,(H,21,26)(H2,22,23,28)/t15-,16-,17-/m0/s1
InChIKeySHYANTKESYPUTB-ULQDDVLXSA-N
MW437.57 g/mol
LogP0.37
Rot. Bonds8

About N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide

N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide (PubChem CID 171155630) has the molecular formula C20H31N5O4S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide
PubChem CID171155630
Molecular FormulaC20H31N5O4S
Molecular Weight437.57 g/mol
Exact Mass437.21
IUPAC NameN-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1Cc1ccsc1
InChIInChI=1S/C20H31N5O4S/c1-13(2)22-20(28)23-15-6-16-10-24(8-14-4-5-30-12-14)17(19(27)25(16)9-15)7-21-18(26)11-29-3/h4-5,12-13,15-17H,6-11H2,1-3H3,(H,21,26)(H2,22,23,28)/t15-,16-,17-/m0/s1
InChIKeySHYANTKESYPUTB-ULQDDVLXSA-N
XLogP0.37
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide with MolForge

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Related Compounds

N-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide
CID 171155622
N-[[(3S,7S,8aS)-2-[(4-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155588
N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-4-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155574
N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
CID 171155792
N-[(4S,8S,9aS)-2-methyl-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-methoxyacetamide
CID 154812738
N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155589
N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
CID 171155782
N-[[(3S,7S,8aS)-2-[(2-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
CID 171155781
N-[(4S,8S,9aS)-5-oxo-8-(propan-2-ylcarbamoylamino)-2-(pyrimidin-5-ylmethyl)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-methoxyacetamide
CID 154812761
N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
CID 171155768
N-[(4S,8S,9aS)-2-(3,3-dimethylbutyl)-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]-2-methoxyacetamide
CID 154812746
N-[[(3S,7S,8aS)-2-(cyclohexylmethyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155601

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide (CID 171155630) is N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@H]1C(=O)N2C[C@@H](NC(=O)NC(C)C)C[C@H]2CN1Cc1ccsc1.
What is the InChIKey of N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide?
The InChIKey is SHYANTKESYPUTB-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H31N5O4S/c1-13(2)22-20(28)23-15-6-16-10-24(8-14-4-5-30-12-14)17(19(27)25(16)9-15)7-21-18(26)11-29-3/h4-5,12-13,15-17H,6-11H2,1-3H3,(H,21,26)(H2,22,23,28)/t15-,16-,17-/m0/s1.
What are the key properties of N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide?
N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide has a molecular weight of 437.57 g/mol, XLogP of 0.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 171155630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).