(2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide

C15H28N4O2 — CID 82964397

IUPAC(2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N1CC2CCCN2CC1C
InChIInChI=1S/C15H28N4O2/c1-10(2)14(16)15(21)17-7-13(20)19-9-12-5-4-6-18(12)8-11(19)3/h10-12,14H,4-9,16H2,1-3H3,(H,17,21)/t11?,12?,14-/m0/s1
InChIKeyQHMRDHDQHHAVJW-YIZWMMSDSA-N
MW296.41 g/mol
LogP-0.22
Rot. Bonds4

About (2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide

(2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide (PubChem CID 82964397) has the molecular formula C15H28N4O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide
PubChem CID82964397
Molecular FormulaC15H28N4O2
Molecular Weight296.41 g/mol
Exact Mass296.22
IUPAC Name(2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N1CC2CCCN2CC1C
InChIInChI=1S/C15H28N4O2/c1-10(2)14(16)15(21)17-7-13(20)19-9-12-5-4-6-18(12)8-11(19)3/h10-12,14H,4-9,16H2,1-3H3,(H,17,21)/t11?,12?,14-/m0/s1
InChIKeyQHMRDHDQHHAVJW-YIZWMMSDSA-N
XLogP-0.22
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide (CID 82964397) is (2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide is CC(C)[C@H](N)C(=O)NCC(=O)N1CC2CCCN2CC1C.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide?
The InChIKey is QHMRDHDQHHAVJW-YIZWMMSDSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-10(2)14(16)15(21)17-7-13(20)19-9-12-5-4-6-18(12)8-11(19)3/h10-12,14H,4-9,16H2,1-3H3,(H,17,21)/t11?,12?,14-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide?
(2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide has a molecular weight of 296.41 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoethyl]butanamide is sourced from PubChem (CID 82964397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).