3-[2-[3-[[(3Z)-3-aminooxyimino-2-methylidenebutyl]amino]-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid

C27H45N7O6 — CID 88938496

IUPAC3-[2-[3-[[(3Z)-3-aminooxyimino-2-methylidenebutyl]amino]-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid
SMILESC=C(CNc1nc(CC)cn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCCC)c1=O)/C(C)=N\ON
InChIInChI=1S/C27H45N7O6/c1-7-10-11-12-13-33(6)17-23(35)21(14-24(36)37)31-26(38)22(9-3)34-16-20(8-2)30-25(27(34)39)29-15-18(4)19(5)32-40-28/h16,21-22H,4,7-15,17,28H2,1-3,5-6H3,(H,29,30)(H,31,38)(H,36,37)/b32-19-
InChIKeyWYXCPHFFMYTQMF-MZFJOGFUSA-N
MW563.70 g/mol
LogP2.03
Rot. Bonds20

About 3-[2-[3-[[(3Z)-3-aminooxyimino-2-methylidenebutyl]amino]-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid

3-[2-[3-[[(3Z)-3-aminooxyimino-2-methylidenebutyl]amino]-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid (PubChem CID 88938496) has the molecular formula C27H45N7O6 and a molecular weight of 563.70 g/mol. Its IUPAC name is 3-[2-[3-[[(3Z)-3-aminooxyimino-2-methylidenebutyl]amino]-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[2-[3-[[(3Z)-3-aminooxyimino-2-methylidenebutyl]amino]-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid
PubChem CID88938496
Molecular FormulaC27H45N7O6
Molecular Weight563.70 g/mol
Exact Mass563.34
IUPAC Name3-[2-[3-[[(3Z)-3-aminooxyimino-2-methylidenebutyl]amino]-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid
SMILESC=C(CNc1nc(CC)cn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCCC)c1=O)/C(C)=N\ON
InChIInChI=1S/C27H45N7O6/c1-7-10-11-12-13-33(6)17-23(35)21(14-24(36)37)31-26(38)22(9-3)34-16-20(8-2)30-25(27(34)39)29-15-18(4)19(5)32-40-28/h16,21-22H,4,7-15,17,28H2,1-3,5-6H3,(H,29,30)(H,31,38)(H,36,37)/b32-19-
InChIKeyWYXCPHFFMYTQMF-MZFJOGFUSA-N
XLogP2.03
TPSA181.24 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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 3-[2-[3-[[(3Z)-3-aminooxyimino-2-methylidenebutyl]amino]-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid?
The IUPAC name of 3-[2-[3-[[(3Z)-3-aminooxyimino-2-methylidenebutyl]amino]-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid (CID 88938496) is 3-[2-[3-[[(3Z)-3-aminooxyimino-2-methylidenebutyl]amino]-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid.
What is the SMILES notation for 3-[2-[3-[[(3Z)-3-aminooxyimino-2-methylidenebutyl]amino]-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid?
The canonical SMILES for 3-[2-[3-[[(3Z)-3-aminooxyimino-2-methylidenebutyl]amino]-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid is C=C(CNc1nc(CC)cn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCCC)c1=O)/C(C)=N\ON.
What is the InChIKey of 3-[2-[3-[[(3Z)-3-aminooxyimino-2-methylidenebutyl]amino]-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid?
The InChIKey is WYXCPHFFMYTQMF-MZFJOGFUSA-N. The full InChI is InChI=1S/C27H45N7O6/c1-7-10-11-12-13-33(6)17-23(35)21(14-24(36)37)31-26(38)22(9-3)34-16-20(8-2)30-25(27(34)39)29-15-18(4)19(5)32-40-28/h16,21-22H,4,7-15,17,28H2,1-3,5-6H3,(H,29,30)(H,31,38)(H,36,37)/b32-19-.
What are the key properties of 3-[2-[3-[[(3Z)-3-aminooxyimino-2-methylidenebutyl]amino]-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid?
3-[2-[3-[[(3Z)-3-aminooxyimino-2-methylidenebutyl]amino]-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid has a molecular weight of 563.70 g/mol, XLogP of 2.03, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[(3Z)-3-aminooxyimino-2-methylidenebutyl]amino]-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-5-[hexyl(methyl)amino]-4-oxopentanoic acid is sourced from PubChem (CID 88938496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).