5-[benzyl(ethyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid

C26H33N7O6 — CID 22969806

IUPAC5-[benzyl(ethyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)CN(CC)Cc1ccccc1)n1ccnc(NCc2nonc2C)c1=O
InChIInChI=1S/C26H33N7O6/c1-4-21(33-12-11-27-24(26(33)38)28-14-20-17(3)30-39-31-20)25(37)29-19(13-23(35)36)22(34)16-32(5-2)15-18-9-7-6-8-10-18/h6-12,19,21H,4-5,13-16H2,1-3H3,(H,27,28)(H,29,37)(H,35,36)
InChIKeyKYQSAEYQNIPMKC-UHFFFAOYSA-N
MW539.59 g/mol
LogP1.55
Rot. Bonds15

About 5-[benzyl(ethyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid

5-[benzyl(ethyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid (PubChem CID 22969806) has the molecular formula C26H33N7O6 and a molecular weight of 539.59 g/mol. Its IUPAC name is 5-[benzyl(ethyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[benzyl(ethyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
PubChem CID22969806
Molecular FormulaC26H33N7O6
Molecular Weight539.59 g/mol
Exact Mass539.25
IUPAC Name5-[benzyl(ethyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)CN(CC)Cc1ccccc1)n1ccnc(NCc2nonc2C)c1=O
InChIInChI=1S/C26H33N7O6/c1-4-21(33-12-11-27-24(26(33)38)28-14-20-17(3)30-39-31-20)25(37)29-19(13-23(35)36)22(34)16-32(5-2)15-18-9-7-6-8-10-18/h6-12,19,21H,4-5,13-16H2,1-3H3,(H,27,28)(H,29,37)(H,35,36)
InChIKeyKYQSAEYQNIPMKC-UHFFFAOYSA-N
XLogP1.55
TPSA172.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(ethyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
The IUPAC name of 5-[benzyl(ethyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid (CID 22969806) is 5-[benzyl(ethyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid.
What is the SMILES notation for 5-[benzyl(ethyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
The canonical SMILES for 5-[benzyl(ethyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid is CCC(C(=O)NC(CC(=O)O)C(=O)CN(CC)Cc1ccccc1)n1ccnc(NCc2nonc2C)c1=O.
What is the InChIKey of 5-[benzyl(ethyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
The InChIKey is KYQSAEYQNIPMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O6/c1-4-21(33-12-11-27-24(26(33)38)28-14-20-17(3)30-39-31-20)25(37)29-19(13-23(35)36)22(34)16-32(5-2)15-18-9-7-6-8-10-18/h6-12,19,21H,4-5,13-16H2,1-3H3,(H,27,28)(H,29,37)(H,35,36).
What are the key properties of 5-[benzyl(ethyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
5-[benzyl(ethyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid has a molecular weight of 539.59 g/mol, XLogP of 1.55, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(ethyl)amino]-3-[2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid is sourced from PubChem (CID 22969806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).