3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-pyrrolidin-1-ylpentanoic acid

C23H35N7O5 — CID 88938495

IUPAC3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-pyrrolidin-1-ylpentanoic acid
SMILES[H]/N=C(CNc1nc(CC)cn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN2CCCC2)c1=O)\C(C)=N\[H]
InChIInChI=1S/C23H35N7O5/c1-4-15-12-30(23(35)21(27-15)26-11-16(25)14(3)24)18(5-2)22(34)28-17(10-20(32)33)19(31)13-29-8-6-7-9-29/h12,17-18,24-25H,4-11,13H2,1-3H3,(H,26,27)(H,28,34)(H,32,33)/b24-14+,25-16-
InChIKeyBJYVSIVIPDLXAH-OMRLFUBUSA-N
MW489.58 g/mol
LogP0.85
Rot. Bonds14

About 3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-pyrrolidin-1-ylpentanoic acid

3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-pyrrolidin-1-ylpentanoic acid (PubChem CID 88938495) has the molecular formula C23H35N7O5 and a molecular weight of 489.58 g/mol. Its IUPAC name is 3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-pyrrolidin-1-ylpentanoic acid.

Molecular Properties

Compound Name3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-pyrrolidin-1-ylpentanoic acid
PubChem CID88938495
Molecular FormulaC23H35N7O5
Molecular Weight489.58 g/mol
Exact Mass489.27
IUPAC Name3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-pyrrolidin-1-ylpentanoic acid
SMILES[H]/N=C(CNc1nc(CC)cn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN2CCCC2)c1=O)\C(C)=N\[H]
InChIInChI=1S/C23H35N7O5/c1-4-15-12-30(23(35)21(27-15)26-11-16(25)14(3)24)18(5-2)22(34)28-17(10-20(32)33)19(31)13-29-8-6-7-9-29/h12,17-18,24-25H,4-11,13H2,1-3H3,(H,26,27)(H,28,34)(H,32,33)/b24-14+,25-16-
InChIKeyBJYVSIVIPDLXAH-OMRLFUBUSA-N
XLogP0.85
TPSA181.33 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 50.85
H-Bond Donors ≤ 55
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

CID 88938456
CID 88938456
CID 136490078
CID 136490078
CID 142038948
CID 142038948
CID 142038950
CID 142038950
CID 142039006
CID 142039006
CID 142039023
CID 142039023
CID 142039041
CID 142039041
CID 142038949
CID 142038949
CID 88938490
CID 88938490
CID 88938493
CID 88938493
CID 88938496
CID 88938496
CID 89257614
CID 89257614

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-pyrrolidin-1-ylpentanoic acid?
The IUPAC name of 3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-pyrrolidin-1-ylpentanoic acid (CID 88938495) is 3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-pyrrolidin-1-ylpentanoic acid.
What is the SMILES notation for 3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-pyrrolidin-1-ylpentanoic acid?
The canonical SMILES for 3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-pyrrolidin-1-ylpentanoic acid is [H]/N=C(CNc1nc(CC)cn(C(CC)C(=O)NC(CC(=O)O)C(=O)CN2CCCC2)c1=O)\C(C)=N\[H].
What is the InChIKey of 3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-pyrrolidin-1-ylpentanoic acid?
The InChIKey is BJYVSIVIPDLXAH-OMRLFUBUSA-N. The full InChI is InChI=1S/C23H35N7O5/c1-4-15-12-30(23(35)21(27-15)26-11-16(25)14(3)24)18(5-2)22(34)28-17(10-20(32)33)19(31)13-29-8-6-7-9-29/h12,17-18,24-25H,4-11,13H2,1-3H3,(H,26,27)(H,28,34)(H,32,33)/b24-14+,25-16-.
What are the key properties of 3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-pyrrolidin-1-ylpentanoic acid?
3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-pyrrolidin-1-ylpentanoic acid has a molecular weight of 489.58 g/mol, XLogP of 0.85, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2,3-diiminobutylamino)-5-ethyl-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-pyrrolidin-1-ylpentanoic acid is sourced from PubChem (CID 88938495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).