N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide

C22H34N8O3 — CID 142039050

IUPACN-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NCC(=O)CN2CCN3CCCC3C2)c1=O)\C(C)=N\[H]
InChIInChI=1S/C22H34N8O3/c1-3-19(30-8-6-25-20(22(30)33)26-12-18(24)15(2)23)21(32)27-11-17(31)14-28-9-10-29-7-4-5-16(29)13-28/h6,8,16,19,23-24H,3-5,7,9-14H2,1-2H3,(H,25,26)(H,27,32)/b23-15+,24-18-
InChIKeyDHZJKVQIDIFCFK-YPTSKYFGSA-N
MW458.57 g/mol
LogP0.13
Rot. Bonds11

About N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide

N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide (PubChem CID 142039050) has the molecular formula C22H34N8O3 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide.

Molecular Properties

Compound NameN-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide
PubChem CID142039050
Molecular FormulaC22H34N8O3
Molecular Weight458.57 g/mol
Exact Mass458.28
IUPAC NameN-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NCC(=O)CN2CCN3CCCC3C2)c1=O)\C(C)=N\[H]
InChIInChI=1S/C22H34N8O3/c1-3-19(30-8-6-25-20(22(30)33)26-12-18(24)15(2)23)21(32)27-11-17(31)14-28-9-10-29-7-4-5-16(29)13-28/h6,8,16,19,23-24H,3-5,7,9-14H2,1-2H3,(H,25,26)(H,27,32)/b23-15+,24-18-
InChIKeyDHZJKVQIDIFCFK-YPTSKYFGSA-N
XLogP0.13
TPSA147.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[cyclohexyl(methyl)amino]-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide
CID 88938553
N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxopropyl]-2-[3-[[(3Z)-3-hydroxyimino-2-methyliminobutyl]amino]-2-oxopyrazin-1-yl]butanamide
CID 136436661
[3-imino-1-[[3-oxo-4-[(2S)-1-oxo-1-[(2-oxo-3-pyrrolidin-1-ylpropyl)amino]butan-2-yl]pyrazin-2-yl]amino]butan-2-ylidene]azanide
CID 142038972
[1-[[4-[1-[[3-(1,3,4,6,7,8,9,9a-Octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]azanide
CID 142039136
[4-imino-6-[[3-oxo-4-[(2S)-1-oxo-1-[(2-oxo-3-pyrrolidin-1-ylpropyl)amino]butan-2-yl]pyrazin-2-yl]amino]hexan-3-ylidene]azanide
CID 142039138
(2S)-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 142038973
N-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide
CID 142039137
(2S)-2-[3-(3,4-diiminohexylamino)-2-oxopyrazin-1-yl]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 142039139

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide?
The IUPAC name of N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide (CID 142039050) is N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide.
What is the SMILES notation for N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide?
The canonical SMILES for N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide is [H]/N=C(CNc1nccn(C(CC)C(=O)NCC(=O)CN2CCN3CCCC3C2)c1=O)\C(C)=N\[H].
What is the InChIKey of N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide?
The InChIKey is DHZJKVQIDIFCFK-YPTSKYFGSA-N. The full InChI is InChI=1S/C22H34N8O3/c1-3-19(30-8-6-25-20(22(30)33)26-12-18(24)15(2)23)21(32)27-11-17(31)14-28-9-10-29-7-4-5-16(29)13-28/h6,8,16,19,23-24H,3-5,7,9-14H2,1-2H3,(H,25,26)(H,27,32)/b23-15+,24-18-.
What are the key properties of N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide?
N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide has a molecular weight of 458.57 g/mol, XLogP of 0.13, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxopropyl]-2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanamide is sourced from PubChem (CID 142039050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).