3-[2-[3-[[(2Z)-3-amino-2-hydroxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-hydroxy-5-(1-phenylethylamino)pentanoic acid

C25H37N7O6 — CID 142038985

IUPAC3-[2-[3-[[(2Z)-3-amino-2-hydroxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-hydroxy-5-(1-phenylethylamino)pentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(O)CNC(C)c1ccccc1)n1ccnc(NC/C(=N/O)C(C)N)c1=O
InChIInChI=1S/C25H37N7O6/c1-4-20(32-11-10-27-23(25(32)37)29-13-19(31-38)15(2)26)24(36)30-18(12-22(34)35)21(33)14-28-16(3)17-8-6-5-7-9-17/h5-11,15-16,18,20-21,28,33,38H,4,12-14,26H2,1-3H3,(H,27,29)(H,30,36)(H,34,35)/b31-19-
InChIKeyJCIBSRZVJZKCKW-DXJNIWACSA-N
MW531.61 g/mol
LogP0.45
Rot. Bonds15

About 3-[2-[3-[[(2Z)-3-amino-2-hydroxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-hydroxy-5-(1-phenylethylamino)pentanoic acid

3-[2-[3-[[(2Z)-3-amino-2-hydroxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-hydroxy-5-(1-phenylethylamino)pentanoic acid (PubChem CID 142038985) has the molecular formula C25H37N7O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is 3-[2-[3-[[(2Z)-3-amino-2-hydroxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-hydroxy-5-(1-phenylethylamino)pentanoic acid.

Molecular Properties

Compound Name3-[2-[3-[[(2Z)-3-amino-2-hydroxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-hydroxy-5-(1-phenylethylamino)pentanoic acid
PubChem CID142038985
Molecular FormulaC25H37N7O6
Molecular Weight531.61 g/mol
Exact Mass531.28
IUPAC Name3-[2-[3-[[(2Z)-3-amino-2-hydroxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-hydroxy-5-(1-phenylethylamino)pentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(O)CNC(C)c1ccccc1)n1ccnc(NC/C(=N/O)C(C)N)c1=O
InChIInChI=1S/C25H37N7O6/c1-4-20(32-11-10-27-23(25(32)37)29-13-19(31-38)15(2)26)24(36)30-18(12-22(34)35)21(33)14-28-16(3)17-8-6-5-7-9-17/h5-11,15-16,18,20-21,28,33,38H,4,12-14,26H2,1-3H3,(H,27,29)(H,30,36)(H,34,35)/b31-19-
InChIKeyJCIBSRZVJZKCKW-DXJNIWACSA-N
XLogP0.45
TPSA204.19 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 50.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 3-[2-[3-[[(2Z)-3-amino-2-hydroxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-hydroxy-5-(1-phenylethylamino)pentanoic acid?
The IUPAC name of 3-[2-[3-[[(2Z)-3-amino-2-hydroxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-hydroxy-5-(1-phenylethylamino)pentanoic acid (CID 142038985) is 3-[2-[3-[[(2Z)-3-amino-2-hydroxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-hydroxy-5-(1-phenylethylamino)pentanoic acid.
What is the SMILES notation for 3-[2-[3-[[(2Z)-3-amino-2-hydroxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-hydroxy-5-(1-phenylethylamino)pentanoic acid?
The canonical SMILES for 3-[2-[3-[[(2Z)-3-amino-2-hydroxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-hydroxy-5-(1-phenylethylamino)pentanoic acid is CCC(C(=O)NC(CC(=O)O)C(O)CNC(C)c1ccccc1)n1ccnc(NC/C(=N/O)C(C)N)c1=O.
What is the InChIKey of 3-[2-[3-[[(2Z)-3-amino-2-hydroxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-hydroxy-5-(1-phenylethylamino)pentanoic acid?
The InChIKey is JCIBSRZVJZKCKW-DXJNIWACSA-N. The full InChI is InChI=1S/C25H37N7O6/c1-4-20(32-11-10-27-23(25(32)37)29-13-19(31-38)15(2)26)24(36)30-18(12-22(34)35)21(33)14-28-16(3)17-8-6-5-7-9-17/h5-11,15-16,18,20-21,28,33,38H,4,12-14,26H2,1-3H3,(H,27,29)(H,30,36)(H,34,35)/b31-19-.
What are the key properties of 3-[2-[3-[[(2Z)-3-amino-2-hydroxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-hydroxy-5-(1-phenylethylamino)pentanoic acid?
3-[2-[3-[[(2Z)-3-amino-2-hydroxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-hydroxy-5-(1-phenylethylamino)pentanoic acid has a molecular weight of 531.61 g/mol, XLogP of 0.45, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[(2Z)-3-amino-2-hydroxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-hydroxy-5-(1-phenylethylamino)pentanoic acid is sourced from PubChem (CID 142038985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).