5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid

C25H38N8O6 — CID 142039121

IUPAC5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
SMILES[H]/N=C(C)/C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN2CCN3CCCCC3C2)c1=O)=N\O
InChIInChI=1S/C25H38N8O6/c1-3-20(33-9-7-27-23(25(33)38)28-13-19(30-39)16(2)26)24(37)29-18(12-22(35)36)21(34)15-31-10-11-32-8-5-4-6-17(32)14-31/h7,9,17-18,20,26,39H,3-6,8,10-15H2,1-2H3,(H,27,28)(H,29,37)(H,35,36)/b26-16+,30-19-
InChIKeyYUNJINRHKGPUGW-HPMLNYIOSA-N
MW546.63 g/mol
LogP0.17
Rot. Bonds13

About 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid

5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid (PubChem CID 142039121) has the molecular formula C25H38N8O6 and a molecular weight of 546.63 g/mol. Its IUPAC name is 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
PubChem CID142039121
Molecular FormulaC25H38N8O6
Molecular Weight546.63 g/mol
Exact Mass546.29
IUPAC Name5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
SMILES[H]/N=C(C)/C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN2CCN3CCCCC3C2)c1=O)=N\O
InChIInChI=1S/C25H38N8O6/c1-3-20(33-9-7-27-23(25(33)38)28-13-19(30-39)16(2)26)24(37)29-18(12-22(35)36)21(34)15-31-10-11-32-8-5-4-6-17(32)14-31/h7,9,17-18,20,26,39H,3-6,8,10-15H2,1-2H3,(H,27,28)(H,29,37)(H,35,36)/b26-16+,30-19-
InChIKeyYUNJINRHKGPUGW-HPMLNYIOSA-N
XLogP0.17
TPSA193.31 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
The IUPAC name of 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid (CID 142039121) is 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid.
What is the SMILES notation for 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
The canonical SMILES for 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid is [H]/N=C(C)/C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN2CCN3CCCCC3C2)c1=O)=N\O.
What is the InChIKey of 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
The InChIKey is YUNJINRHKGPUGW-HPMLNYIOSA-N. The full InChI is InChI=1S/C25H38N8O6/c1-3-20(33-9-7-27-23(25(33)38)28-13-19(30-39)16(2)26)24(37)29-18(12-22(35)36)21(34)15-31-10-11-32-8-5-4-6-17(32)14-31/h7,9,17-18,20,26,39H,3-6,8,10-15H2,1-2H3,(H,27,28)(H,29,37)(H,35,36)/b26-16+,30-19-.
What are the key properties of 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid has a molecular weight of 546.63 g/mol, XLogP of 0.17, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid is sourced from PubChem (CID 142039121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).