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

C24H31N5O3S — CID 171155792

IUPACN-[[(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
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cccs3)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1
InChIInChI=1S/C24H31N5O3S/c1-16(2)26-24(32)27-18-11-19-14-28(15-20-9-6-10-33-20)21(23(31)29(19)13-18)12-25-22(30)17-7-4-3-5-8-17/h3-10,16,18-19,21H,11-15H2,1-2H3,(H,25,30)(H2,26,27,32)/t18-,19-,21-/m0/s1
InChIKeyDZBNQMMRRULQJZ-ZJOUEHCJSA-N
MW469.61 g/mol
LogP2.04
Rot. Bonds7

About 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

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 (PubChem CID 171155792) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID171155792
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC NameN-[[(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
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cccs3)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1
InChIInChI=1S/C24H31N5O3S/c1-16(2)26-24(32)27-18-11-19-14-28(15-20-9-6-10-33-20)21(23(31)29(19)13-18)12-25-22(30)17-7-4-3-5-8-17/h3-10,16,18-19,21H,11-15H2,1-2H3,(H,25,30)(H2,26,27,32)/t18-,19-,21-/m0/s1
InChIKeyDZBNQMMRRULQJZ-ZJOUEHCJSA-N
XLogP2.04
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cccs3)[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1.
What is the InChIKey of 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?
The InChIKey is DZBNQMMRRULQJZ-ZJOUEHCJSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-16(2)26-24(32)27-18-11-19-14-28(15-20-9-6-10-33-20)21(23(31)29(19)13-18)12-25-22(30)17-7-4-3-5-8-17/h3-10,16,18-19,21H,11-15H2,1-2H3,(H,25,30)(H2,26,27,32)/t18-,19-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 469.61 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171155792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).