5-[5-fluoropentyl(methyl)amino]-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid

C23H36FN7O6 — CID 142039006

IUPAC5-[5-fluoropentyl(methyl)amino]-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)CN(C)CCCCCF)c1=O)=N\O
InChIInChI=1S/C23H36FN7O6/c1-4-18(31-11-9-26-21(23(31)36)27-13-17(29-37)15(2)25)22(35)28-16(12-20(33)34)19(32)14-30(3)10-7-5-6-8-24/h9,11,16,18,25,37H,4-8,10,12-14H2,1-3H3,(H,26,27)(H,28,35)(H,33,34)/b25-15+,29-17-
InChIKeyIDQSORADWVXPMA-WIIAHXAESA-N
MW525.58 g/mol
LogP1.08
Rot. Bonds18

About 5-[5-fluoropentyl(methyl)amino]-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid

5-[5-fluoropentyl(methyl)amino]-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid (PubChem CID 142039006) has the molecular formula C23H36FN7O6 and a molecular weight of 525.58 g/mol. Its IUPAC name is 5-[5-fluoropentyl(methyl)amino]-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-fluoropentyl(methyl)amino]-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
PubChem CID142039006
Molecular FormulaC23H36FN7O6
Molecular Weight525.58 g/mol
Exact Mass525.27
IUPAC Name5-[5-fluoropentyl(methyl)amino]-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)CN(C)CCCCCF)c1=O)=N\O
InChIInChI=1S/C23H36FN7O6/c1-4-18(31-11-9-26-21(23(31)36)27-13-17(29-37)15(2)25)22(35)28-16(12-20(33)34)19(32)14-30(3)10-7-5-6-8-24/h9,11,16,18,25,37H,4-8,10,12-14H2,1-3H3,(H,26,27)(H,28,35)(H,33,34)/b25-15+,29-17-
InChIKeyIDQSORADWVXPMA-WIIAHXAESA-N
XLogP1.08
TPSA190.07 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[5-fluoropentyl(methyl)amino]-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
The IUPAC name of 5-[5-fluoropentyl(methyl)amino]-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid (CID 142039006) is 5-[5-fluoropentyl(methyl)amino]-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid.
What is the SMILES notation for 5-[5-fluoropentyl(methyl)amino]-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
The canonical SMILES for 5-[5-fluoropentyl(methyl)amino]-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)CN(C)CCCCCF)c1=O)=N\O.
What is the InChIKey of 5-[5-fluoropentyl(methyl)amino]-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
The InChIKey is IDQSORADWVXPMA-WIIAHXAESA-N. The full InChI is InChI=1S/C23H36FN7O6/c1-4-18(31-11-9-26-21(23(31)36)27-13-17(29-37)15(2)25)22(35)28-16(12-20(33)34)19(32)14-30(3)10-7-5-6-8-24/h9,11,16,18,25,37H,4-8,10,12-14H2,1-3H3,(H,26,27)(H,28,35)(H,33,34)/b25-15+,29-17-.
What are the key properties of 5-[5-fluoropentyl(methyl)amino]-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
5-[5-fluoropentyl(methyl)amino]-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid has a molecular weight of 525.58 g/mol, XLogP of 1.08, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoropentyl(methyl)amino]-3-[2-[3-[[(2Z)-2-hydroxyimino-3-iminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid is sourced from PubChem (CID 142039006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).